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ASINEX-ZINC00287878

 MMsINC code: MMs00109572
Type: Neutral
Formula: C11H16ClNO2S
SMILES:   Clc1ccc(S(=O)(=O)NCCC(C)C)cc1
InChI:   InChI=1/C11H16ClNO2S/c1-9(2)7-8-13-16(14,15)11-5-3-10(12)4-6-11/h3-6,9,13H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.0251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.773 g/mol  logS: -3.51657  SlogP: 2.6644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122139  Sterimol/B1: 3.24371  Sterimol/B2: 3.446  Sterimol/B3: 4.64252
  Sterimol/B4: 5.81093  Sterimol/L: 13.8956 
 
 Surface and Volume Properties
  Accessible surface: 479.264  Positive charged surface: 244.349  Negative charged surface: 234.915  Volume: 236.5
  Hydrophobic surface: 356.739  Hydrophilic surface: 122.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.