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CHEMBRIDGE-ZINC02872793

 MMsINC code: MMs00730716
Type: Neutral
Formula: C13H14F3N3OS
SMILES:   s1cccc1C(=O)NCCCn1nc(cc1C)C(F)(F)F
InChI:   InChI=1/C13H14F3N3OS/c1-9-8-11(13(14,15)16)18-19(9)6-3-5-17-12(20)10-4-2-7-21-10/h2,4,7-8H,3,5-6H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=47.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.335 g/mol  logS: -3.1867  SlogP: 3.66982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704436  Sterimol/B1: 2.20451  Sterimol/B2: 2.30163  Sterimol/B3: 5.03094
  Sterimol/B4: 6.66939  Sterimol/L: 17.3343 
 
 Surface and Volume Properties
  Accessible surface: 549.43  Positive charged surface: 250.009  Negative charged surface: 299.421  Volume: 266.625
  Hydrophobic surface: 373.902  Hydrophilic surface: 175.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.