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ANALYTICONDISCOVERY-ZINC05413363

 MMsINC code: MMs00036676
Type: Neutral
Formula: C23H34N4O7S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)C1CCNC
C1)C
InChI:   InChI=1/C23H34N4O7S/c1-33-18-6-4-16(5-7-18)14-19(23(30)34-2)25-21(28)20-15-26(12-13-27(20)35(3,31)32)22(29)17-8-10-24-11-9-17/h4-7,17,19-20,24H,8-15H2,1-3H3,(H,25,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.612 g/mol  logS: -2.22629  SlogP: -0.63253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11211  Sterimol/B1: 2.55574  Sterimol/B2: 3.88284  Sterimol/B3: 6.03035
  Sterimol/B4: 11.8844  Sterimol/L: 18.911 
 
 Surface and Volume Properties
  Accessible surface: 773.733  Positive charged surface: 589.35  Negative charged surface: 184.383  Volume: 461.5
  Hydrophobic surface: 632.142  Hydrophilic surface: 141.591
 
 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


MMs00036677
ANALYTICONDISCOVERY-ZINC05413363