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ENAMINE-ZINC07002093

 MMsINC code: MMs01718233
Type: Neutral
Formula: C17H18F2N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)c1cc(F)cc(F)c1
InChI:   InChI=1/C17H18F2N2O2S/c18-13-8-12(9-14(19)10-13)17(22)20-11-15(16-2-1-7-24-16)21-3-5-23-6-4-21/h1-2,7-10,15H,3-6,11H2,(H,20,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=74.9816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.405 g/mol  logS: -3.88491  SlogP: 2.9251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232838  Sterimol/B1: 2.4134  Sterimol/B2: 4.31438  Sterimol/B3: 4.6306
  Sterimol/B4: 9.42227  Sterimol/L: 13.6148 
 
 Surface and Volume Properties
  Accessible surface: 555.592  Positive charged surface: 326.644  Negative charged surface: 228.947  Volume: 311.25
  Hydrophobic surface: 508.714  Hydrophilic surface: 46.878
 
 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


MMs01718234
ENAMINE-ZINC07002093