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ENAMINE-ZINC03217572

 MMsINC code: MMs01311167
Type: Neutral
Formula: C19H23F3N2O2S
SMILES:   s1cccc1COCC(O)CN1CCN(CC1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H23F3N2O2S/c20-19(21,22)15-3-1-4-16(11-15)24-8-6-23(7-9-24)12-17(25)13-26-14-18-5-2-10-27-18/h1-5,10-11,17,25H,6-9,12-14H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=165.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.465 g/mol  logS: -3.93024  SlogP: 4.0445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295836  Sterimol/B1: 2.55341  Sterimol/B2: 3.64697  Sterimol/B3: 3.67517
  Sterimol/B4: 6.62903  Sterimol/L: 21.2303 
 
 Surface and Volume Properties
  Accessible surface: 672.893  Positive charged surface: 376.23  Negative charged surface: 296.663  Volume: 353.5
  Hydrophobic surface: 501.98  Hydrophilic surface: 170.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01311168
ENAMINE-ZINC03217572