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APOLLO-ZINC00152899

 MMsINC code: MMs00043862
Type: Neutral
Formula: C12H6ClF3N4S
SMILES:   Clc1nnc(-n2nc(cc2-c2sccc2)C(F)(F)F)cc1
InChI:   InChI=1/C12H6ClF3N4S/c13-10-3-4-11(18-17-10)20-7(8-2-1-5-21-8)6-9(19-20)12(14,15)16/h1-6H

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Potential Energy
Epot(MMFF94)=112.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.721 g/mol  logS: -4.85748  SlogP: 4.3745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345071  Sterimol/B1: 2.49741  Sterimol/B2: 2.82738  Sterimol/B3: 2.90104
  Sterimol/B4: 8.88588  Sterimol/L: 13.7099 
 
 Surface and Volume Properties
  Accessible surface: 482.057  Positive charged surface: 138.791  Negative charged surface: 343.266  Volume: 245.875
  Hydrophobic surface: 325.804  Hydrophilic surface: 156.253
 
 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.