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ASINEX-ZINC02620763

 MMsINC code: MMs00275830
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)NCCCOC
InChI:   InChI=1/C20H23ClN2O3S/c1-26-12-6-11-22-19(25)17-14-8-3-5-10-16(14)27-20(17)23-18(24)13-7-2-4-9-15(13)21/h2,4,7,9H,3,5-6,8,10-12H2,1H3,(H,22,25)(H,23,24)

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Potential Energy
Epot(MMFF94)=80.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -5.63352  SlogP: 4.29884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508226  Sterimol/B1: 2.49524  Sterimol/B2: 4.55735  Sterimol/B3: 7.95369
  Sterimol/B4: 8.25786  Sterimol/L: 16.5653 
 
 Surface and Volume Properties
  Accessible surface: 683.753  Positive charged surface: 449.719  Negative charged surface: 234.034  Volume: 373.625
  Hydrophobic surface: 615.029  Hydrophilic surface: 68.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.