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OAKWOOD-ZINC02528170

 MMsINC code: MMs02544428
Type: Neutral
Formula: C8H7ClF3N3S
SMILES:   Clc1ccc(NC(=S)NN)cc1C(F)(F)F
InChI:   InChI=1/C8H7ClF3N3S/c9-6-2-1-4(14-7(16)15-13)3-5(6)8(10,11)12/h1-3H,13H2,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=80.5561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.678 g/mol  logS: -4.34002  SlogP: 2.8304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472469  Sterimol/B1: 2.2245  Sterimol/B2: 2.9552  Sterimol/B3: 4.10193
  Sterimol/B4: 5.59685  Sterimol/L: 12.5629 
 
 Surface and Volume Properties
  Accessible surface: 416.331  Positive charged surface: 151.282  Negative charged surface: 265.048  Volume: 196.375
  Hydrophobic surface: 147.961  Hydrophilic surface: 268.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.