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ANALYTICONDISCOVERY-ZINC05413374

 MMsINC code: MMs00036680
Type: Neutral
Formula: C28H36N4O7S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)C1CCNCC1)C(=O)NC(Cc1ccc(OC)cc1)C(O
C)=O)c1ccccc1
InChI:   InChI=1/C28H36N4O7S/c1-38-22-10-8-20(9-11-22)18-24(28(35)39-2)30-26(33)25-19-31(40(36,37)23-6-4-3-5-7-23)16-17-32(25)27(34)21-12-14-29-15-13-21/h3-11,21,24-25,29H,12-19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.683 g/mol  logS: -4.05015  SlogP: 0.79677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184537  Sterimol/B1: 4.04004  Sterimol/B2: 4.30578  Sterimol/B3: 7.20616
  Sterimol/B4: 9.49645  Sterimol/L: 18.917 
 
 Surface and Volume Properties
  Accessible surface: 783.557  Positive charged surface: 576.044  Negative charged surface: 207.514  Volume: 522.25
  Hydrophobic surface: 639.924  Hydrophilic surface: 143.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00036681
ANALYTICONDISCOVERY-ZINC05413374