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ASINEX-ZINC00249382

 MMsINC code: MMs00099202
Type: Neutral
Formula: C11H10ClNO3S2
SMILES:   Clc1cc(NS(=O)(=O)c2sccc2)c(OC)cc1
InChI:   InChI=1/C11H10ClNO3S2/c1-16-10-5-4-8(12)7-9(10)13-18(14,15)11-3-2-6-17-11/h2-7,13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.79 g/mol  logS: -3.7964  SlogP: 3.2109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303157  Sterimol/B1: 2.53742  Sterimol/B2: 4.20048  Sterimol/B3: 4.88832
  Sterimol/B4: 8.50228  Sterimol/L: 10.9904 
 
 Surface and Volume Properties
  Accessible surface: 474.658  Positive charged surface: 217.573  Negative charged surface: 257.086  Volume: 241.25
  Hydrophobic surface: 388.697  Hydrophilic surface: 85.961
 
 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.