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OTAVA-ZINC05375576

 MMsINC code: MMs02595366
Type: Neutral
Formula: C11H8ClF3N2OS
SMILES:   Clc1ccc(\N=C/2\SC(C)C(=O)N\2)cc1C(F)(F)F
InChI:   InChI=1/C11H8ClF3N2OS/c1-5-9(18)17-10(19-5)16-6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H,16,17,18)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=29.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.711 g/mol  logS: -5.38378  SlogP: 3.9093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451254  Sterimol/B1: 2.99016  Sterimol/B2: 3.17082  Sterimol/B3: 3.18747
  Sterimol/B4: 4.94106  Sterimol/L: 13.9261 
 
 Surface and Volume Properties
  Accessible surface: 458.433  Positive charged surface: 179.246  Negative charged surface: 279.186  Volume: 231.25
  Hydrophobic surface: 223.65  Hydrophilic surface: 234.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.