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ENAMINE-ZINC07238847

 MMsINC code: MMs01724486
Type: Neutral
Formula: C17H16ClN5OS2
SMILES:   Clc1ccc(nc1)NC(=O)CSc1sc(nn1)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C17H16ClN5OS2/c1-10-3-5-13(7-11(10)2)20-16-22-23-17(26-16)25-9-15(24)21-14-6-4-12(18)8-19-14/h3-8H,9H2,1-2H3,(H,20,22)(H,19,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.934 g/mol  logS: -7.29823  SlogP: 4.67774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00798479  Sterimol/B1: 2.4111  Sterimol/B2: 2.63155  Sterimol/B3: 3.15371
  Sterimol/B4: 7.54914  Sterimol/L: 23.0246 
 
 Surface and Volume Properties
  Accessible surface: 671.259  Positive charged surface: 341.712  Negative charged surface: 329.546  Volume: 352.125
  Hydrophobic surface: 511.857  Hydrophilic surface: 159.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.