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PUBCHEM-ZINC06524207

 MMsINC code: MMs03782298
Type: Neutral
Formula: C9H10F3N3O3S
SMILES:   S1CC(OC1CO)N1C=C(C(F)(F)F)C(=NC1=O)N
InChI:   InChI=1/C9H10F3N3O3S/c10-9(11,12)4-1-15(8(17)14-7(4)13)5-3-19-6(2-16)18-5/h1,5-6,16H,2-3H2,(H2,13,14,17)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=27.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.257 g/mol  logS: -2.44268  SlogP: 1.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638292  Sterimol/B1: 2.6373  Sterimol/B2: 3.38431  Sterimol/B3: 3.99437
  Sterimol/B4: 5.20138  Sterimol/L: 12.7972 
 
 Surface and Volume Properties
  Accessible surface: 444.733  Positive charged surface: 234.146  Negative charged surface: 210.587  Volume: 217.875
  Hydrophobic surface: 142.34  Hydrophilic surface: 302.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.