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IFLAB-ZINC03027702

 MMsINC code: MMs02004881
Type: Neutral
Formula: C16H19F2N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC1CC1)c1cc(F)ccc1F
InChI:   InChI=1/C16H19F2N3O5S/c17-10-2-5-12(18)13(8-10)27(24,25)21-6-1-7-26-14(21)9-19-15(22)16(23)20-11-3-4-11/h2,5,8,11,14H,1,3-4,6-7,9H2,(H,19,22)(H,20,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=57.1532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.406 g/mol  logS: -3.1599  SlogP: 0.0967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844437  Sterimol/B1: 2.30882  Sterimol/B2: 2.79677  Sterimol/B3: 5.54977
  Sterimol/B4: 8.93747  Sterimol/L: 15.5036 
 
 Surface and Volume Properties
  Accessible surface: 596.252  Positive charged surface: 354.44  Negative charged surface: 241.812  Volume: 330.375
  Hydrophobic surface: 401.034  Hydrophilic surface: 195.218
 
 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.