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ASINEX-ZINC06679137

 MMsINC code: MMs00443252
Type: Neutral
Formula: C19H19N3OS2
SMILES:   S1C(C)C(=O)Nc2n(nc(c2C1c1sccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C19H19N3OS2/c1-11-6-4-7-14(10-11)22-18-16(12(2)21-22)17(15-8-5-9-24-15)25-13(3)19(23)20-18/h4-10,13,17H,1-3H3,(H,20,23)/t13-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=168.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.513 g/mol  logS: -5.85551  SlogP: 4.80934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933887  Sterimol/B1: 2.45484  Sterimol/B2: 3.19073  Sterimol/B3: 5.22682
  Sterimol/B4: 7.48374  Sterimol/L: 15.5031 
 
 Surface and Volume Properties
  Accessible surface: 580.785  Positive charged surface: 299.909  Negative charged surface: 280.876  Volume: 336.375
  Hydrophobic surface: 478.483  Hydrophilic surface: 102.302
 
 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.