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ENAMINE-ZINC03554274

 MMsINC code: MMs01505515
Type: Neutral
Formula: C21H26F3N4O3S+
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)N1CCN(CC1)c1[nH+]cc(cc1)C(F
)(F)F
InChI:   InChI=1/C21H25F3N4O3S/c1-3-28(4-2)32(30,31)18-7-5-6-16(14-18)20(29)27-12-10-26(11-13-27)19-9-8-17(15-25-19)21(22,23)24/h5-9,14-15H,3-4,10-13H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=77.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.524 g/mol  logS: -3.94887  SlogP: 2.8239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769594  Sterimol/B1: 2.36245  Sterimol/B2: 4.19772  Sterimol/B3: 4.49615
  Sterimol/B4: 8.24551  Sterimol/L: 18.9975 
 
 Surface and Volume Properties
  Accessible surface: 695.202  Positive charged surface: 409.641  Negative charged surface: 285.561  Volume: 413.375
  Hydrophobic surface: 431.188  Hydrophilic surface: 264.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01505516
ENAMINE-ZINC03554274