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CHEMBRIDGE-ZINC02948096

 MMsINC code: MMs00743052
Type: Neutral
Formula: C23H21ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCC2)c1C(=O)Nc1ccccc1CC
InChI:   InChI=1/C23H21ClN2O2S/c1-2-14-8-3-6-12-18(14)25-22(28)20-16-10-7-13-19(16)29-23(20)26-21(27)15-9-4-5-11-17(15)24/h3-6,8-9,11-12H,2,7,10,13H2,1H3,(H,25,28)(H,26,27)

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Potential Energy
Epot(MMFF94)=136.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.952 g/mol  logS: -7.27344  SlogP: 5.95711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165146  Sterimol/B1: 2.43231  Sterimol/B2: 4.66101  Sterimol/B3: 7.22567
  Sterimol/B4: 9.37615  Sterimol/L: 15.3192 
 
 Surface and Volume Properties
  Accessible surface: 677.235  Positive charged surface: 378.076  Negative charged surface: 299.159  Volume: 389.875
  Hydrophobic surface: 612.875  Hydrophilic surface: 64.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.