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ASINEX-ZINC01378919

 MMsINC code: MMs00251828
Type: Neutral
Formula: C17H15N3O2S2
SMILES:   s1c(C(=O)Nc2ccccc2C)c(nc1NC(=O)c1sccc1)C
InChI:   InChI=1/C17H15N3O2S2/c1-10-6-3-4-7-12(10)19-16(22)14-11(2)18-17(24-14)20-15(21)13-8-5-9-23-13/h3-9H,1-2H3,(H,19,22)(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -5.22968  SlogP: 4.32604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135382  Sterimol/B1: 2.1026  Sterimol/B2: 2.25644  Sterimol/B3: 3.59763
  Sterimol/B4: 8.80915  Sterimol/L: 19.3178 
 
 Surface and Volume Properties
  Accessible surface: 601.886  Positive charged surface: 305.487  Negative charged surface: 296.398  Volume: 316.125
  Hydrophobic surface: 506.498  Hydrophilic surface: 95.388
 
 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.