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ENAMINE-ZINC01738988

 MMsINC code: MMs01243759
Type: Neutral
Formula: C13H16ClNOS
SMILES:   Clc1ccc(SC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C13H16ClNOS/c14-10-6-8-12(9-7-10)17-13(16)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.796 g/mol  logS: -4.84024  SlogP: 4.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663305  Sterimol/B1: 2.75767  Sterimol/B2: 3.32191  Sterimol/B3: 4.46993
  Sterimol/B4: 4.55592  Sterimol/L: 15.6274 
 
 Surface and Volume Properties
  Accessible surface: 501.678  Positive charged surface: 281.248  Negative charged surface: 220.429  Volume: 252
  Hydrophobic surface: 425.05  Hydrophilic surface: 76.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.