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OTAVA-ZINC05581923

 MMsINC code: MMs02603686
Type: Neutral
Formula: C12H12F3N5OS
SMILES:   S(C(C(=O)Nc1ccccc1C(F)(F)F)C)c1nncn1N
InChI:   InChI=1/C12H12F3N5OS/c1-7(22-11-19-17-6-20(11)16)10(21)18-9-5-3-2-4-8(9)12(13,14)15/h2-7H,16H2,1H3,(H,18,21)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=81.2986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.322 g/mol  logS: -4.96664  SlogP: 2.4415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576064  Sterimol/B1: 1.96984  Sterimol/B2: 4.03759  Sterimol/B3: 4.77003
  Sterimol/B4: 5.10597  Sterimol/L: 16.0635 
 
 Surface and Volume Properties
  Accessible surface: 523.469  Positive charged surface: 251.556  Negative charged surface: 271.913  Volume: 264.375
  Hydrophobic surface: 250.48  Hydrophilic surface: 272.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.