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CHEMBRIDGE-ZINC02549901

 MMsINC code: MMs00712183
Type: Neutral
Formula: C12H16ClNO2S
SMILES:   Clc1ccc(SC(C(=O)NCCOC)C)cc1
InChI:   InChI=1/C12H16ClNO2S/c1-9(12(15)14-7-8-16-2)17-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,14,15)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.784 g/mol  logS: -3.78299  SlogP: 2.5832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103317  Sterimol/B1: 2.02867  Sterimol/B2: 2.20827  Sterimol/B3: 4.30268
  Sterimol/B4: 9.63063  Sterimol/L: 13.2767 
 
 Surface and Volume Properties
  Accessible surface: 510.74  Positive charged surface: 311  Negative charged surface: 199.74  Volume: 254.125
  Hydrophobic surface: 426.842  Hydrophilic surface: 83.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.