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ASINEX-ZINC06679091

 MMsINC code: MMs00443215
Type: Neutral
Formula: C19H19N3OS2
SMILES:   S1C(C)C(=O)Nc2n(nc(c2C1c1ccsc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H19N3OS2/c1-11-4-6-15(7-5-11)22-18-16(12(2)21-22)17(14-8-9-24-10-14)25-13(3)19(23)20-18/h4-10,13,17H,1-3H3,(H,20,23)/t13-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=156.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.513 g/mol  logS: -5.70259  SlogP: 4.80934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584448  Sterimol/B1: 2.99781  Sterimol/B2: 3.68626  Sterimol/B3: 4.23209
  Sterimol/B4: 6.18638  Sterimol/L: 16.4354 
 
 Surface and Volume Properties
  Accessible surface: 578.951  Positive charged surface: 289.474  Negative charged surface: 289.478  Volume: 334.875
  Hydrophobic surface: 477.506  Hydrophilic surface: 101.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.