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ASINEX-ZINC00263825

 MMsINC code: MMs00102454
Type: Neutral
Formula: C15H16ClNO2S
SMILES:   Clc1c2c(cccc2)c(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C15H16ClNO2S/c16-14-8-9-15(13-7-3-2-6-12(13)14)20(18,19)17-10-4-1-5-11-17/h2-3,6-9H,1,4-5,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.817 g/mol  logS: -4.66476  SlogP: 3.6678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105739  Sterimol/B1: 2.46417  Sterimol/B2: 3.48573  Sterimol/B3: 4.07846
  Sterimol/B4: 7.34489  Sterimol/L: 13.7877 
 
 Surface and Volume Properties
  Accessible surface: 488.044  Positive charged surface: 255.641  Negative charged surface: 222.134  Volume: 272.25
  Hydrophobic surface: 437.193  Hydrophilic surface: 50.851
 
 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.