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PUBCHEM-ZINC01070522

 MMsINC code: MMs02763935
Type: Neutral
Formula: C13H18ClNO2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2C)cc1
InChI:   InChI=1/C13H18ClNO2S/c1-10-4-2-3-5-13(10)15-18(16,17)12-8-6-11(14)7-9-12/h6-10,13,15H,2-5H2,1H3/t10-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.811 g/mol  logS: -3.63006  SlogP: 3.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232963  Sterimol/B1: 2.15578  Sterimol/B2: 2.63743  Sterimol/B3: 5.71558
  Sterimol/B4: 6.19283  Sterimol/L: 12.9599 
 
 Surface and Volume Properties
  Accessible surface: 471.063  Positive charged surface: 254.984  Negative charged surface: 216.08  Volume: 259
  Hydrophobic surface: 383.062  Hydrophilic surface: 88.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.