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ENAMINE-ZINC03526609

 MMsINC code: MMs01491874
Type: Neutral
Formula: C11H10N2O2S2
SMILES:   s1cc(cc1)\C=N\NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H10N2O2S2/c14-17(15,11-4-2-1-3-5-11)13-12-8-10-6-7-16-9-10/h1-9,13H/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.345 g/mol  logS: -3.16639  SlogP: 2.0605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105826  Sterimol/B1: 2.65993  Sterimol/B2: 2.98273  Sterimol/B3: 4.80993
  Sterimol/B4: 6.60288  Sterimol/L: 13.3871 
 
 Surface and Volume Properties
  Accessible surface: 468.843  Positive charged surface: 199.134  Negative charged surface: 269.709  Volume: 229.25
  Hydrophobic surface: 357.698  Hydrophilic surface: 111.145
 
 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.