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PUBCHEM-ZINC03619507

 MMsINC code: MMs03023801
Type: Neutral
Formula: C4H8F3NOS
SMILES:   S(C(O)C(F)(F)F)CCN
InChI:   InChI=1/C4H8F3NOS/c5-4(6,7)3(9)10-2-1-8/h3,9H,1-2,8H2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=38.5768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.174 g/mol  logS: -1.03496  SlogP: 0.9789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819466  Sterimol/B1: 2.6143  Sterimol/B2: 2.83191  Sterimol/B3: 3.21349
  Sterimol/B4: 3.84531  Sterimol/L: 11.3181 
 
 Surface and Volume Properties
  Accessible surface: 334.374  Positive charged surface: 176.506  Negative charged surface: 157.867  Volume: 130.75
  Hydrophobic surface: 94.609  Hydrophilic surface: 239.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03023802
PUBCHEM-ZINC03619507