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CHEMBRIDGE-ZINC00470302

 MMsINC code: MMs00626570
Type: Neutral
Formula: C18H20ClNOS
SMILES:   Clc1ccc(SCCC(=O)Nc2c(cc(cc2C)C)C)cc1
InChI:   InChI=1/C18H20ClNOS/c1-12-10-13(2)18(14(3)11-12)20-17(21)8-9-22-16-6-4-15(19)5-7-16/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.883 g/mol  logS: -5.81378  SlogP: 5.38616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512411  Sterimol/B1: 2.68162  Sterimol/B2: 2.73022  Sterimol/B3: 4.65358
  Sterimol/B4: 6.12283  Sterimol/L: 18.7759 
 
 Surface and Volume Properties
  Accessible surface: 604.093  Positive charged surface: 321.037  Negative charged surface: 283.056  Volume: 322.25
  Hydrophobic surface: 541.682  Hydrophilic surface: 62.411
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.