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ASINEX-ZINC00787324

 MMsINC code: MMs00164181
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c2cc(N)ccc2nc1SC(CC)C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C19H19N3O2S2/c1-3-16(18(24)21-14-7-4-12(5-8-14)11(2)23)25-19-22-15-9-6-13(20)10-17(15)26-19/h4-10,16H,3,20H2,1-2H3,(H,21,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=87.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -6.25169  SlogP: 4.5905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107239  Sterimol/B1: 2.52667  Sterimol/B2: 3.59935  Sterimol/B3: 4.23093
  Sterimol/B4: 11.9688  Sterimol/L: 14.4064 
 
 Surface and Volume Properties
  Accessible surface: 633.988  Positive charged surface: 354.742  Negative charged surface: 279.247  Volume: 351.375
  Hydrophobic surface: 443.822  Hydrophilic surface: 190.166
 
 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.