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PUBCHEM-ZINC01415082

 MMsINC code: MMs02803360
Type: Neutral
Formula: C6H4F3N3O3S
SMILES:   s1cc(nc1NNC(=O)C(F)(F)F)C(O)=O
InChI:   InChI=1/C6H4F3N3O3S/c7-6(8,9)4(15)11-12-5-10-2(1-16-5)3(13)14/h1H,(H,10,12)(H,11,15)(H,13,14)

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Potential Energy
Epot(MMFF94)=67.7377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.176 g/mol  logS: -1.96094  SlogP: 1.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011258  Sterimol/B1: 2.3575  Sterimol/B2: 2.6376  Sterimol/B3: 2.63852
  Sterimol/B4: 5.16524  Sterimol/L: 13.7377 
 
 Surface and Volume Properties
  Accessible surface: 402.74  Positive charged surface: 136.585  Negative charged surface: 266.155  Volume: 172.5
  Hydrophobic surface: 88.2942  Hydrophilic surface: 314.4458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02803361
PUBCHEM-ZINC01415082