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CHEMBRIDGE-ZINC00466669

 MMsINC code: MMs00624996
Type: Neutral
Formula: C13H12N2O2S2
SMILES:   s1cccc1C(=O)NC(=S)Nc1cccc(C)c1O
InChI:   InChI=1/C13H12N2O2S2/c1-8-4-2-5-9(11(8)16)14-13(18)15-12(17)10-6-3-7-19-10/h2-7,16H,1H3,(H2,14,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.383 g/mol  logS: -4.42355  SlogP: 2.88892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247347  Sterimol/B1: 2.55949  Sterimol/B2: 2.57084  Sterimol/B3: 3.45114
  Sterimol/B4: 5.75505  Sterimol/L: 16.5446 
 
 Surface and Volume Properties
  Accessible surface: 500.203  Positive charged surface: 252.263  Negative charged surface: 247.94  Volume: 255.5
  Hydrophobic surface: 353.728  Hydrophilic surface: 146.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.