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IBS-ZINC01280954

 MMsINC code: MMs01765939
Type: Neutral
Formula: C16H12N2O3S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1Nc1ccc(O)cc1
InChI:   InChI=1/C16H12N2O3S/c19-12-5-1-10(2-6-12)9-14-15(21)18-16(22-14)17-11-3-7-13(20)8-4-11/h1-9,19-20H,(H,17,18,21)/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.349 g/mol  logS: -4.28539  SlogP: 3.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179312  Sterimol/B1: 2.29517  Sterimol/B2: 3.30366  Sterimol/B3: 3.34924
  Sterimol/B4: 5.3222  Sterimol/L: 17.7069 
 
 Surface and Volume Properties
  Accessible surface: 542.526  Positive charged surface: 289.666  Negative charged surface: 252.859  Volume: 276.875
  Hydrophobic surface: 327.287  Hydrophilic surface: 215.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.