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IFLAB-ZINC04569677

 MMsINC code: MMs02059917
Type: Neutral
Formula: C17H25N3O5S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCO)c1cc(ccc1C)C
InChI:   InChI=1/C17H25N3O5S/c1-12-5-6-13(2)15(10-12)26(24,25)20-8-3-4-14(20)11-19-17(23)16(22)18-7-9-21/h5-6,10,14,21H,3-4,7-9,11H2,1-2H3,(H,18,22)(H,19,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=81.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.469 g/mol  logS: -2.62781  SlogP: -0.31876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986119  Sterimol/B1: 2.49162  Sterimol/B2: 3.47187  Sterimol/B3: 4.90171
  Sterimol/B4: 10.1141  Sterimol/L: 16.3024 
 
 Surface and Volume Properties
  Accessible surface: 624.32  Positive charged surface: 421.662  Negative charged surface: 202.658  Volume: 349.875
  Hydrophobic surface: 432.463  Hydrophilic surface: 191.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.