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NCID-ZINC01715936

 MMsINC code: MMs02341667
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   s1cc(cc1)\C=N\NS(=O)(=O)c1ccccc1C
InChI:   InChI=1/C12H12N2O2S2/c1-10-4-2-3-5-12(10)18(15,16)14-13-8-11-6-7-17-9-11/h2-9,14H,1H3/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -3.32686  SlogP: 2.36892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169179  Sterimol/B1: 2.55515  Sterimol/B2: 2.71846  Sterimol/B3: 5.9334
  Sterimol/B4: 6.33276  Sterimol/L: 13.1389 
 
 Surface and Volume Properties
  Accessible surface: 484.241  Positive charged surface: 212.751  Negative charged surface: 271.49  Volume: 244
  Hydrophobic surface: 388.274  Hydrophilic surface: 95.967
 
 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.