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ASINEX-ZINC00264600

 MMsINC code: MMs00102677
Type: Neutral
Formula: C13H18ClNO3S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)C)c(OC)cc1
InChI:   InChI=1/C13H18ClNO3S/c1-10-5-7-15(8-6-10)19(16,17)13-9-11(14)3-4-12(13)18-2/h3-4,9-10H,5-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.81 g/mol  logS: -3.35248  SlogP: 2.7692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860719  Sterimol/B1: 2.64143  Sterimol/B2: 4.69343  Sterimol/B3: 4.93314
  Sterimol/B4: 5.46861  Sterimol/L: 13.7705 
 
 Surface and Volume Properties
  Accessible surface: 496.508  Positive charged surface: 301.706  Negative charged surface: 194.803  Volume: 269.25
  Hydrophobic surface: 423.381  Hydrophilic surface: 73.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.