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IFLAB-ZINC04175668

 MMsINC code: MMs02025979
Type: Neutral
Formula: C12H12F3N3O2S
SMILES:   s1ccnc1NC(=O)C1N(CCC1)\C=C\C(=O)C(F)(F)F
InChI:   InChI=1/C12H12F3N3O2S/c13-12(14,15)9(19)3-6-18-5-1-2-8(18)10(20)17-11-16-4-7-21-11/h3-4,6-8H,1-2,5H2,(H,16,17,20)/b6-3+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=87.4563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.307 g/mol  logS: -3.19552  SlogP: 2.611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.071539  Sterimol/B1: 2.37027  Sterimol/B2: 3.02588  Sterimol/B3: 4.07018
  Sterimol/B4: 7.40106  Sterimol/L: 15.2162 
 
 Surface and Volume Properties
  Accessible surface: 519.714  Positive charged surface: 255.137  Negative charged surface: 264.577  Volume: 255.25
  Hydrophobic surface: 315.001  Hydrophilic surface: 204.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.