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PUBCHEM-ZINC05800854

MMsINC code: MMs03392261

Type: Neutral
Formula: C12H10N2OS2
SMILES:   S1C=Cn2cc(nc12)-c1ccc(S(=O)C)cc1
InChI:   InChI=1/C12H10N2OS2/c1-17(15)10-4-2-9(3-5-10)11-8-14-6-7-16-12(14)13-11/h2-8H,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.7442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.357 g/mol  logS: -3.78405  SlogP: 2.8214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284246  Sterimol/B1: 2.06296  Sterimol/B2: 3.29152  Sterimol/B3: 3.94725
  Sterimol/B4: 4.3152  Sterimol/L: 16.0688 
 
 Surface and Volume Properties
  Accessible surface: 461.664  Positive charged surface: 225.309  Negative charged surface: 236.355  Volume: 232.375
  Hydrophobic surface: 362.097  Hydrophilic surface: 99.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.