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PUBCHEM-ZINC00385811

 MMsINC code: MMs02669929
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S1CCN\2C1=NC(=O)/C/2=C/c1ccc(OC)cc1
InChI:   InChI=1/C13H12N2O2S/c1-17-10-4-2-9(3-5-10)8-11-12(16)14-13-15(11)6-7-18-13/h2-5,8H,6-7H2,1H3/b11-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.87437  SlogP: 1.9811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752048  Sterimol/B1: 2.71115  Sterimol/B2: 3.64959  Sterimol/B3: 4.29047
  Sterimol/B4: 5.22636  Sterimol/L: 13.5072 
 
 Surface and Volume Properties
  Accessible surface: 454.452  Positive charged surface: 280.443  Negative charged surface: 174.009  Volume: 233.5
  Hydrophobic surface: 301.365  Hydrophilic surface: 153.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.