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ASINEX-ZINC02602237

 MMsINC code: MMs00275700
Type: Neutral
Formula: C7H9NO2S2
SMILES:   s1cccc1S(=O)(=O)NCC=C
InChI:   InChI=1/C7H9NO2S2/c1-2-5-8-12(9,10)7-4-3-6-11-7/h2-4,6,8H,1,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.80481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.286 g/mol  logS: -1.6841  SlogP: 1.2124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1219  Sterimol/B1: 2.31221  Sterimol/B2: 2.72466  Sterimol/B3: 4.19202
  Sterimol/B4: 5.96867  Sterimol/L: 11.4779 
 
 Surface and Volume Properties
  Accessible surface: 384.046  Positive charged surface: 170.281  Negative charged surface: 213.765  Volume: 172.875
  Hydrophobic surface: 240.025  Hydrophilic surface: 144.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.