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CHEMBRIDGE-ZINC04845321

 MMsINC code: MMs00801690
Type: Neutral
Formula: C14H10F3NOS2
SMILES:   S1C(=O)/C(/N=C1SCC=C)=C\c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C14H10F3NOS2/c1-2-7-20-13-18-11(12(19)21-13)8-9-3-5-10(6-4-9)14(15,16)17/h2-6,8H,1,7H2/b11-8-

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Potential Energy
Epot(MMFF94)=76.8863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.366 g/mol  logS: -5.94483  SlogP: 4.9064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403787  Sterimol/B1: 2.39727  Sterimol/B2: 2.42075  Sterimol/B3: 3.62331
  Sterimol/B4: 9.65776  Sterimol/L: 12.0035 
 
 Surface and Volume Properties
  Accessible surface: 504.282  Positive charged surface: 170.357  Negative charged surface: 333.925  Volume: 268.75
  Hydrophobic surface: 208.467  Hydrophilic surface: 295.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.