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IFLAB-ZINC04338676

 MMsINC code: MMs02043504
Type: Neutral
Formula: C15H19F2N3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCO)c1cc(F)ccc1F
InChI:   InChI=1/C15H19F2N3O6S/c16-10-2-3-11(17)12(8-10)27(24,25)20-5-1-7-26-13(20)9-19-15(23)14(22)18-4-6-21/h2-3,8,13,21H,1,4-7,9H2,(H,18,22)(H,19,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=54.9642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.394 g/mol  logS: -2.40498  SlogP: -1.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833148  Sterimol/B1: 2.31114  Sterimol/B2: 2.91332  Sterimol/B3: 5.50428
  Sterimol/B4: 8.91692  Sterimol/L: 15.7109 
 
 Surface and Volume Properties
  Accessible surface: 595.231  Positive charged surface: 378.487  Negative charged surface: 216.744  Volume: 326.625
  Hydrophobic surface: 395.568  Hydrophilic surface: 199.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.