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PUBCHEM-ZINC02745281

 MMsINC code: MMs02915324
Type: Neutral
Formula: C23H19ClN2OS
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCc1ccccc1
InChI:   InChI=1/C23H19ClN2OS/c24-22-13-12-21(28-22)20-15-18(17-10-4-5-11-19(17)26-20)23(27)25-14-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-13,15H,6,9,14H2,(H,25,27)

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Potential Energy
Epot(MMFF94)=81.2262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.937 g/mol  logS: -7.21397  SlogP: 5.97927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296856  Sterimol/B1: 3.6  Sterimol/B2: 3.76513  Sterimol/B3: 7.41514
  Sterimol/B4: 7.53043  Sterimol/L: 17.9566 
 
 Surface and Volume Properties
  Accessible surface: 694.895  Positive charged surface: 337.839  Negative charged surface: 351.387  Volume: 382
  Hydrophobic surface: 640.94  Hydrophilic surface: 53.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.