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ASINEX-ZINC04130486

 MMsINC code: MMs00307695
Type: Neutral
Formula: C17H15N3O2S
SMILES:   S(CC(O)=O)c1nnc(n1Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H15N3O2S/c21-15(22)12-23-17-19-18-16(14-9-5-2-6-10-14)20(17)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.392 g/mol  logS: -5.94993  SlogP: 3.4365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103483  Sterimol/B1: 2.35238  Sterimol/B2: 2.83875  Sterimol/B3: 4.45802
  Sterimol/B4: 7.98208  Sterimol/L: 16.2247 
 
 Surface and Volume Properties
  Accessible surface: 545.445  Positive charged surface: 296.019  Negative charged surface: 249.425  Volume: 299.5
  Hydrophobic surface: 372.685  Hydrophilic surface: 172.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00307696
ASINEX-ZINC04130486