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NCID-ZINC01649223

 MMsINC code: MMs02289284
Type: Neutral
Formula: C20H19Cl2NO2S
SMILES:   Clc1ccc(OCc2sc3c(cc(Cl)cc3)c2CN2CCOCC2)cc1
InChI:   InChI=1/C20H19Cl2NO2S/c21-14-1-4-16(5-2-14)25-13-20-18(12-23-7-9-24-10-8-23)17-11-15(22)3-6-19(17)26-20/h1-6,11H,7-10,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.349 g/mol  logS: -6.48802  SlogP: 6.1521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913369  Sterimol/B1: 2.65543  Sterimol/B2: 4.19458  Sterimol/B3: 4.68441
  Sterimol/B4: 8.01385  Sterimol/L: 17.8849 
 
 Surface and Volume Properties
  Accessible surface: 640.254  Positive charged surface: 328.847  Negative charged surface: 308.806  Volume: 361.5
  Hydrophobic surface: 612.684  Hydrophilic surface: 27.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02289285
NCID-ZINC01649223