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CHEMBRIDGE-ZINC04701786

 MMsINC code: MMs00778116
Type: Neutral
Formula: C18H21ClO2S
SMILES:   Clc1ccc(SCCCCOc2ccccc2OCC)cc1
InChI:   InChI=1/C18H21ClO2S/c1-2-20-17-7-3-4-8-18(17)21-13-5-6-14-22-16-11-9-15(19)10-12-16/h3-4,7-12H,2,5-6,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.883 g/mol  logS: -5.76642  SlogP: 5.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00871821  Sterimol/B1: 2.05761  Sterimol/B2: 2.37843  Sterimol/B3: 2.37899
  Sterimol/B4: 8.92353  Sterimol/L: 19.4476 
 
 Surface and Volume Properties
  Accessible surface: 638.737  Positive charged surface: 368.472  Negative charged surface: 270.266  Volume: 328.125
  Hydrophobic surface: 571.052  Hydrophilic surface: 67.685
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.