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ANALYTICONDISCOVERY-ZINC04147983

 MMsINC code: MMs00029242
Type: Neutral
Formula: C21H26N4O7S2
SMILES:   S(=O)(=O)(N1CC(N(S(=O)(=O)C)CC1)C(=O)NC(Cc1cccnc1)C(OC)=O)c1
ccccc1
InChI:   InChI=1/C21H26N4O7S2/c1-32-21(27)18(13-16-7-6-10-22-14-16)23-20(26)19-15-24(11-12-25(19)33(2,28)29)34(30,31)17-8-4-3-5-9-17/h3-10,14,18-19H,11-13,15H2,1-2H3,(H,23,26)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.592 g/mol  logS: -2.48329  SlogP: -0.38343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108859  Sterimol/B1: 2.12371  Sterimol/B2: 4.46437  Sterimol/B3: 5.17817
  Sterimol/B4: 10.7999  Sterimol/L: 17.8232 
 
 Surface and Volume Properties
  Accessible surface: 731.843  Positive charged surface: 467.705  Negative charged surface: 264.139  Volume: 436.125
  Hydrophobic surface: 586.11  Hydrophilic surface: 145.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.