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ASINEX-ZINC00196945

 MMsINC code: MMs00090390
Type: Neutral
Formula: C13H12Cl2N2OS
SMILES:   Clc1nc(SC)nc(Cl)c1Cc1ccc(OC)cc1
InChI:   InChI=1/C13H12Cl2N2OS/c1-18-9-5-3-8(4-6-9)7-10-11(14)16-13(19-2)17-12(10)15/h3-6H,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=30.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.224 g/mol  logS: -5.85529  SlogP: 4.10467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135966  Sterimol/B1: 2.62826  Sterimol/B2: 2.98829  Sterimol/B3: 5.64263
  Sterimol/B4: 5.97426  Sterimol/L: 15.3624 
 
 Surface and Volume Properties
  Accessible surface: 511.469  Positive charged surface: 254.246  Negative charged surface: 257.223  Volume: 267.75
  Hydrophobic surface: 413.146  Hydrophilic surface: 98.323
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.