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PUBCHEM-ZINC06896691

 MMsINC code: MMs03894253
Type: Neutral
Formula: C15H13N3O2S
SMILES:   S=C(Nc1ccccc1)N\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H13N3O2S/c19-14(20)12-8-6-11(7-9-12)10-16-18-15(21)17-13-4-2-1-3-5-13/h1-10H,(H,19,20)(H2,17,18,21)/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -4.4398  SlogP: 2.7053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171653  Sterimol/B1: 2.8153  Sterimol/B2: 3.07303  Sterimol/B3: 3.29236
  Sterimol/B4: 6.323  Sterimol/L: 17.4368 
 
 Surface and Volume Properties
  Accessible surface: 545.743  Positive charged surface: 291.184  Negative charged surface: 254.559  Volume: 274.875
  Hydrophobic surface: 328.547  Hydrophilic surface: 217.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03894254
PUBCHEM-ZINC06896691