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PUBCHEM-ZINC03708647

 MMsINC code: MMs03052870
Type: Neutral
Formula: C7H9F3N2S
SMILES:   s1cc(nc1CCNC)C(F)(F)F
InChI:   InChI=1/C7H9F3N2S/c1-11-3-2-6-12-5(4-13-6)7(8,9)10/h4,11H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.223 g/mol  logS: -1.09777  SlogP: 2.23527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835041  Sterimol/B1: 2.37361  Sterimol/B2: 3.35693  Sterimol/B3: 3.88716
  Sterimol/B4: 4.71066  Sterimol/L: 12.598 
 
 Surface and Volume Properties
  Accessible surface: 386.446  Positive charged surface: 204.694  Negative charged surface: 181.752  Volume: 168.25
  Hydrophobic surface: 242.938  Hydrophilic surface: 143.508
 
 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


MMs03052871
PUBCHEM-ZINC03708647