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KEYORGANICS-ZINC01402403

 MMsINC code: MMs02107424
Type: Neutral
Formula: C13H9Cl2N3S
SMILES:   Clc1cc(Cl)ccc1-n1ncc(-c2ccsc2)c1N
InChI:   InChI=1/C13H9Cl2N3S/c14-9-1-2-12(11(15)5-9)18-13(16)10(6-17-18)8-3-4-19-7-8/h1-7H,16H2

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Potential Energy
Epot(MMFF94)=84.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.208 g/mol  logS: -5.11964  SlogP: 4.4898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679746  Sterimol/B1: 2.38765  Sterimol/B2: 2.42346  Sterimol/B3: 4.37059
  Sterimol/B4: 5.82106  Sterimol/L: 15.9436 
 
 Surface and Volume Properties
  Accessible surface: 494.337  Positive charged surface: 187.097  Negative charged surface: 302.438  Volume: 257.875
  Hydrophobic surface: 444.768  Hydrophilic surface: 49.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.