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IFLAB-ZINC03027697

 MMsINC code: MMs02004880
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-/m0/s1

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Potential Energy
Epot(MMFF94)=76.2233 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: 0.0867464  Sterimol/B1: 2.39972  Sterimol/B2: 3.6365  Sterimol/B3: 4.65059
  Sterimol/B4: 10.0017  Sterimol/L: 15.8593 
 
 Surface and Volume Properties
  Accessible surface: 601.649  Positive charged surface: 361.742  Negative charged surface: 239.907  Volume: 329.5
  Hydrophobic surface: 429.593  Hydrophilic surface: 172.056
 
 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.