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ASINEX-ZINC00659384

 MMsINC code: MMs00146419
Type: Neutral
Formula: C22H19ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C22H19ClN2O2S/c23-17-12-6-4-10-15(17)20(26)25-22-19(16-11-5-7-13-18(16)28-22)21(27)24-14-8-2-1-3-9-14/h1-4,6,8-10,12H,5,7,11,13H2,(H,24,27)(H,25,26)

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Potential Energy
Epot(MMFF94)=111.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.925 g/mol  logS: -7.11297  SlogP: 5.78484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540348  Sterimol/B1: 2.51202  Sterimol/B2: 3.2864  Sterimol/B3: 3.68777
  Sterimol/B4: 12.375  Sterimol/L: 16.1493 
 
 Surface and Volume Properties
  Accessible surface: 663.889  Positive charged surface: 362.83  Negative charged surface: 301.06  Volume: 371.25
  Hydrophobic surface: 608.168  Hydrophilic surface: 55.721
 
 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.