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PUBCHEM-ZINC00609948

 MMsINC code: MMs02712136
Type: Neutral
Formula: C14H12N2O2S2
SMILES:   S(C#N)c1cc(C)c(NS(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C14H12N2O2S2/c1-11-9-12(19-10-15)7-8-14(11)16-20(17,18)13-5-3-2-4-6-13/h2-9,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.394 g/mol  logS: -4.66192  SlogP: 3.369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254975  Sterimol/B1: 2.31705  Sterimol/B2: 2.58309  Sterimol/B3: 5.68785
  Sterimol/B4: 8.24645  Sterimol/L: 12.6654 
 
 Surface and Volume Properties
  Accessible surface: 501.276  Positive charged surface: 220.756  Negative charged surface: 280.52  Volume: 266.875
  Hydrophobic surface: 348.294  Hydrophilic surface: 152.982
 
 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.