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ENAMINE-ZINC03221809

 MMsINC code: MMs01313880
Type: Neutral
Formula: C20H17N3O4S3
SMILES:   s1cc(nc1NC(=O)CSc1oc2c(n1)cc(S(=O)(=O)CC)cc2)-c1ccccc1
InChI:   InChI=1/C20H17N3O4S3/c1-2-30(25,26)14-8-9-17-15(10-14)22-20(27-17)29-12-18(24)23-19-21-16(11-28-19)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,21,23,24)

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Potential Energy
Epot(MMFF94)=71.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.571 g/mol  logS: -7.96891  SlogP: 4.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00937983  Sterimol/B1: 2.52432  Sterimol/B2: 4.26301  Sterimol/B3: 4.53533
  Sterimol/B4: 4.8757  Sterimol/L: 24.7925 
 
 Surface and Volume Properties
  Accessible surface: 726.6  Positive charged surface: 370.65  Negative charged surface: 355.95  Volume: 389.625
  Hydrophobic surface: 494.133  Hydrophilic surface: 232.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.