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ASINEX-ZINC00855504

 MMsINC code: MMs00194816
Type: Neutral
Formula: C17H13Cl2N3OS
SMILES:   Clc1ccc(cc1)-c1[nH]c(SCC(=O)Nc2ccc(Cl)cc2)nc1
InChI:   InChI=1/C17H13Cl2N3OS/c18-12-3-1-11(2-4-12)15-9-20-17(22-15)24-10-16(23)21-14-7-5-13(19)6-8-14/h1-9H,10H2,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=65.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.283 g/mol  logS: -7.47243  SlogP: 5.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0063764  Sterimol/B1: 2.46697  Sterimol/B2: 2.67353  Sterimol/B3: 2.81856
  Sterimol/B4: 4.97167  Sterimol/L: 22.9002 
 
 Surface and Volume Properties
  Accessible surface: 619.836  Positive charged surface: 283.261  Negative charged surface: 336.575  Volume: 324.875
  Hydrophobic surface: 497.477  Hydrophilic surface: 122.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.