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CHEMBRIDGE-ZINC02874563

 MMsINC code: MMs00731330
Type: Neutral
Formula: C18H15ClN4O2S
SMILES:   Clc1ccc(cc1)C1(O)N(Nc2sc(nn2)CC)C(=O)c2c1cccc2
InChI:   InChI=1/C18H15ClN4O2S/c1-2-15-20-21-17(26-15)22-23-16(24)13-5-3-4-6-14(13)18(23,25)11-7-9-12(19)10-8-11/h3-10,25H,2H2,1H3,(H,21,22)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=94.4173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.863 g/mol  logS: -5.55645  SlogP: 3.74167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999861  Sterimol/B1: 3.71381  Sterimol/B2: 3.95552  Sterimol/B3: 5.90593
  Sterimol/B4: 7.11378  Sterimol/L: 15.9119 
 
 Surface and Volume Properties
  Accessible surface: 614.579  Positive charged surface: 289.97  Negative charged surface: 324.609  Volume: 334.625
  Hydrophobic surface: 484.05  Hydrophilic surface: 130.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.