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ENAMINE-ZINC06125315

 MMsINC code: MMs01658655
Type: Ionized
Formula: C16H22N3O4S-
SMILES:   S(=O)(=O)(N(C)C)c1cc2nc(n(c2cc1)CCCC)CCC(=O)[O-]
InChI:   InChI=1/C16H23N3O4S/c1-4-5-10-19-14-7-6-12(24(22,23)18(2)3)11-13(14)17-15(19)8-9-16(20)21/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=3.24853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.435 g/mol  logS: -2.66141  SlogP: 1.03557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694018  Sterimol/B1: 2.17726  Sterimol/B2: 3.69372  Sterimol/B3: 3.78965
  Sterimol/B4: 8.7701  Sterimol/L: 15.0689 
 
 Surface and Volume Properties
  Accessible surface: 598.668  Positive charged surface: 383.267  Negative charged surface: 215.4  Volume: 327.25
  Hydrophobic surface: 391.252  Hydrophilic surface: 207.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01658654
ENAMINE-ZINC06125315