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ASINEX-ZINC01151728

 MMsINC code: MMs00229476
Type: Neutral
Formula: C19H15N3O3S2
SMILES:   S1\C(=C/c2c3c(n(c2)CC(=O)NCc2occc2)cccc3)\C(=O)NC1=S
InChI:   InChI=1/C19H15N3O3S2/c23-17(20-9-13-4-3-7-25-13)11-22-10-12(14-5-1-2-6-15(14)22)8-16-18(24)21-19(26)27-16/h1-8,10H,9,11H2,(H,20,23)(H,21,24,26)/b16-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -6.21989  SlogP: 3.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312886  Sterimol/B1: 2.44021  Sterimol/B2: 3.15244  Sterimol/B3: 3.39718
  Sterimol/B4: 12.1014  Sterimol/L: 18.0535 
 
 Surface and Volume Properties
  Accessible surface: 655.046  Positive charged surface: 297.906  Negative charged surface: 351.958  Volume: 348
  Hydrophobic surface: 398.525  Hydrophilic surface: 256.521
 
 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.