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ASINEX-ZINC00411016

 MMsINC code: MMs00128725
Type: Neutral
Formula: C16H13N3O2S2
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1NC(=O)c1sccc1)C
InChI:   InChI=1/C16H13N3O2S2/c1-10-13(15(21)18-11-6-3-2-4-7-11)23-16(17-10)19-14(20)12-8-5-9-22-12/h2-9H,1H3,(H,18,21)(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -5.06921  SlogP: 4.01762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119322  Sterimol/B1: 2.23334  Sterimol/B2: 2.3522  Sterimol/B3: 3.20954
  Sterimol/B4: 8.13341  Sterimol/L: 19.2754 
 
 Surface and Volume Properties
  Accessible surface: 574.948  Positive charged surface: 286.09  Negative charged surface: 288.858  Volume: 299.25
  Hydrophobic surface: 472.278  Hydrophilic surface: 102.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.