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CHEMBRIDGE-ZINC00555089

MMsINC code: MMs00632087

Type: Neutral
Formula: C17H18ClNOS
SMILES:   Clc1cc(C)c(NC(=O)CCSc2ccc(cc2)C)cc1
InChI:   InChI=1/C17H18ClNOS/c1-12-3-6-15(7-4-12)21-10-9-17(20)19-16-8-5-14(18)11-13(16)2/h3-8,11H,9-10H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.856 g/mol  logS: -5.65331  SlogP: 5.07774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140701  Sterimol/B1: 2.53737  Sterimol/B2: 3.20617  Sterimol/B3: 3.83648
  Sterimol/B4: 5.50632  Sterimol/L: 18.7317 
 
 Surface and Volume Properties
  Accessible surface: 589.961  Positive charged surface: 304.364  Negative charged surface: 285.597  Volume: 304.625
  Hydrophobic surface: 522.183  Hydrophilic surface: 67.778
 
 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.