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COMGENEX-ZINC06837196

 MMsINC code: MMs01215571
Type: Neutral
Formula: C9H7F2N3S2
SMILES:   s1c(nnc1SCc1ccc(F)cc1F)N
InChI:   InChI=1/C9H7F2N3S2/c10-6-2-1-5(7(11)3-6)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)

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Potential Energy
Epot(MMFF94)=13.9386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.304 g/mol  logS: -5.02497  SlogP: 2.9572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303491  Sterimol/B1: 2.42161  Sterimol/B2: 2.90067  Sterimol/B3: 3.57534
  Sterimol/B4: 5.06846  Sterimol/L: 15.4271 
 
 Surface and Volume Properties
  Accessible surface: 436.138  Positive charged surface: 193.213  Negative charged surface: 242.925  Volume: 204.125
  Hydrophobic surface: 267.723  Hydrophilic surface: 168.415
 
 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.