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ASINEX-ZINC00378742

 MMsINC code: MMs00126716
Type: Neutral
Formula: C12H12N2O2S3
SMILES:   s1cccc1C1N(S(=O)(=O)C)N=C(C1)c1sccc1
InChI:   InChI=1/C12H12N2O2S3/c1-19(15,16)14-10(12-5-3-7-18-12)8-9(13-14)11-4-2-6-17-11/h2-7,10H,8H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.438 g/mol  logS: -3.01095  SlogP: 3.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126644  Sterimol/B1: 2.66843  Sterimol/B2: 3.30672  Sterimol/B3: 4.38789
  Sterimol/B4: 6.60091  Sterimol/L: 13.7481 
 
 Surface and Volume Properties
  Accessible surface: 490.792  Positive charged surface: 217.632  Negative charged surface: 273.16  Volume: 259.125
  Hydrophobic surface: 409.258  Hydrophilic surface: 81.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.