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PUBCHEM-ZINC00189575

 MMsINC code: MMs02637840
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S\1C=2N(CCCN=2)C(=O)/C/1=C\c1cc(O)ccc1
InChI:   InChI=1/C13H12N2O2S/c16-10-4-1-3-9(7-10)8-11-12(17)15-6-2-5-14-13(15)18-11/h1,3-4,7-8,16H,2,5-6H2/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.0681  SlogP: 2.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448431  Sterimol/B1: 2.52401  Sterimol/B2: 3.60395  Sterimol/B3: 4.41616
  Sterimol/B4: 4.8093  Sterimol/L: 14.0075 
 
 Surface and Volume Properties
  Accessible surface: 459.189  Positive charged surface: 282.256  Negative charged surface: 176.933  Volume: 234.625
  Hydrophobic surface: 318.153  Hydrophilic surface: 141.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.