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IFLAB-ZINC04357493

 MMsINC code: MMs02046805
Type: Neutral
Formula: C17H22FN3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC=C)c1ccc(F)cc1C
InChI:   InChI=1/C17H22FN3O5S/c1-3-7-19-16(22)17(23)20-11-15-21(8-4-9-26-15)27(24,25)14-6-5-13(18)10-12(14)2/h3,5-6,10,15H,1,4,7-9,11H2,2H3,(H,19,22)(H,20,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=79.2485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -2.96924  SlogP: 0.28962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839226  Sterimol/B1: 3.37099  Sterimol/B2: 5.07725  Sterimol/B3: 5.16936
  Sterimol/B4: 6.3628  Sterimol/L: 16.7195 
 
 Surface and Volume Properties
  Accessible surface: 612.623  Positive charged surface: 370.994  Negative charged surface: 241.629  Volume: 344.375
  Hydrophobic surface: 404.17  Hydrophilic surface: 208.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.