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IFLAB-ZINC04357570

 MMsINC code: MMs02046831
Type: Neutral
Formula: C18H27N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCC)c1cc(ccc1C)C
InChI:   InChI=1/C18H27N3O5S/c1-4-8-19-17(22)18(23)20-12-16-21(9-5-10-26-16)27(24,25)15-11-13(2)6-7-14(15)3/h6-7,11,16H,4-5,8-10,12H2,1-3H3,(H,19,22)(H,20,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=103.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -3.18093  SlogP: 0.68294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134636  Sterimol/B1: 3.69019  Sterimol/B2: 4.86748  Sterimol/B3: 5.35779
  Sterimol/B4: 8.02164  Sterimol/L: 16.9435 
 
 Surface and Volume Properties
  Accessible surface: 648.97  Positive charged surface: 442.474  Negative charged surface: 206.496  Volume: 363.625
  Hydrophobic surface: 511.805  Hydrophilic surface: 137.165
 
 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.