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APOLLO-ZINC02577819

 MMsINC code: MMs00055300
Type: Neutral
Formula: C13H8Cl3N3O2S2
SMILES:   Clc1n(cnc1Cl)-c1ccc(NS(=O)(=O)c2sc(Cl)cc2)cc1
InChI:   InChI=1/C13H8Cl3N3O2S2/c14-10-5-6-11(22-10)23(20,21)18-8-1-3-9(4-2-8)19-7-17-12(15)13(19)16/h1-7,18H

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Potential Energy
Epot(MMFF94)=68.5112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.717 g/mol  logS: -6.47047  SlogP: 4.6948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134166  Sterimol/B1: 2.45223  Sterimol/B2: 3.38863  Sterimol/B3: 5.13748
  Sterimol/B4: 6.69172  Sterimol/L: 15.8095 
 
 Surface and Volume Properties
  Accessible surface: 569.964  Positive charged surface: 178.384  Negative charged surface: 391.58  Volume: 302.875
  Hydrophobic surface: 456.856  Hydrophilic surface: 113.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.