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ASINEX-ZINC04954153

 MMsINC code: MMs00412573
Type: Neutral
Formula: C9H8Cl2O4S
SMILES:   Clc1cc(Cl)ccc1OCC1OS(OC1)=O
InChI:   InChI=1/C9H8Cl2O4S/c10-6-1-2-9(8(11)3-6)13-4-7-5-14-16(12)15-7/h1-3,7H,4-5H2/t7-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.131 g/mol  logS: -3.82245  SlogP: 2.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602818  Sterimol/B1: 2.51324  Sterimol/B2: 3.22767  Sterimol/B3: 3.61892
  Sterimol/B4: 6.33982  Sterimol/L: 14.0021 
 
 Surface and Volume Properties
  Accessible surface: 446.853  Positive charged surface: 195.541  Negative charged surface: 251.313  Volume: 209.375
  Hydrophobic surface: 340.75  Hydrophilic surface: 106.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.