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PUBCHEM-ZINC06160596

 MMsINC code: MMs03571860
Type: Neutral
Formula: C15H12N2O3S2
SMILES:   s1cccc1C(=O)n1c2c(nc1SC)cc1OCCOc1c2
InChI:   InChI=1/C15H12N2O3S2/c1-21-15-16-9-7-11-12(20-5-4-19-11)8-10(9)17(15)14(18)13-3-2-6-22-13/h2-3,6-8H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.404 g/mol  logS: -5.53321  SlogP: 3.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918957  Sterimol/B1: 2.06846  Sterimol/B2: 3.87317  Sterimol/B3: 4.28798
  Sterimol/B4: 9.70455  Sterimol/L: 13.495 
 
 Surface and Volume Properties
  Accessible surface: 540.319  Positive charged surface: 298.036  Negative charged surface: 242.283  Volume: 283.125
  Hydrophobic surface: 434.609  Hydrophilic surface: 105.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.