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IFLAB-ZINC04357627

 MMsINC code: MMs02046851
Type: Neutral
Formula: C18H27N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC(C)C)c1cc(ccc1C)C
InChI:   InChI=1/C18H27N3O5S/c1-12(2)20-18(23)17(22)19-11-16-21(8-5-9-26-16)27(24,25)15-10-13(3)6-7-14(15)4/h6-7,10,12,16H,5,8-9,11H2,1-4H3,(H,19,22)(H,20,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=99.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -3.30637  SlogP: 0.68134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866993  Sterimol/B1: 2.41222  Sterimol/B2: 3.15656  Sterimol/B3: 5.05056
  Sterimol/B4: 10.8439  Sterimol/L: 15.6519 
 
 Surface and Volume Properties
  Accessible surface: 638.14  Positive charged surface: 432.301  Negative charged surface: 205.839  Volume: 365.625
  Hydrophobic surface: 484.703  Hydrophilic surface: 153.437
 
 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.