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IFLAB-ZINC04357274

 MMsINC code: MMs02046768
Type: Neutral
Formula: C17H25N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCCC)c1ccccc1
InChI:   InChI=1/C17H25N3O5S/c1-2-3-10-18-16(21)17(22)19-13-15-20(11-7-12-25-15)26(23,24)14-8-5-4-6-9-14/h4-6,8-9,15H,2-3,7,10-13H2,1H3,(H,18,21)(H,19,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=87.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.469 g/mol  logS: -3.06176  SlogP: 0.4562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824311  Sterimol/B1: 3.49684  Sterimol/B2: 4.25013  Sterimol/B3: 5.19628
  Sterimol/B4: 7.04451  Sterimol/L: 17.6646 
 
 Surface and Volume Properties
  Accessible surface: 641.703  Positive charged surface: 443.35  Negative charged surface: 198.353  Volume: 346.75
  Hydrophobic surface: 502.858  Hydrophilic surface: 138.845
 
 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.