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CHEMBRIDGE-ZINC01120740

 MMsINC code: MMs00664435
Type: Neutral
Formula: C17H17N3O2S2
SMILES:   s1cccc1C(=O)NC(C(C)C)C(=O)Nc1sc2c(n1)cccc2
InChI:   InChI=1/C17H17N3O2S2/c1-10(2)14(19-15(21)13-8-5-9-23-13)16(22)20-17-18-11-6-3-4-7-12(11)24-17/h3-10,14H,1-2H3,(H,19,21)(H,18,20,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=62.2428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.474 g/mol  logS: -5.35171  SlogP: 3.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541102  Sterimol/B1: 2.08836  Sterimol/B2: 3.49483  Sterimol/B3: 5.23763
  Sterimol/B4: 7.04406  Sterimol/L: 18.5346 
 
 Surface and Volume Properties
  Accessible surface: 601.785  Positive charged surface: 310.799  Negative charged surface: 290.986  Volume: 321.25
  Hydrophobic surface: 468.309  Hydrophilic surface: 133.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.