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IFLAB-ZINC04056417

 MMsINC code: MMs02009503
Type: Ionized
Formula: C16H25N2O3S+
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C[NH2+]CCC
InChI:   InChI=1/C16H24N2O3S/c1-3-9-17-10-13(19)18-15-14(16(20)21-4-2)11-7-5-6-8-12(11)22-15/h17H,3-10H2,1-2H3,(H,18,19)/p+1

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Potential Energy
Epot(MMFF94)=28.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.453 g/mol  logS: -3.62126  SlogP: 1.71544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254712  Sterimol/B1: 2.97058  Sterimol/B2: 3.00467  Sterimol/B3: 5.42022
  Sterimol/B4: 6.79942  Sterimol/L: 18.2738 
 
 Surface and Volume Properties
  Accessible surface: 613.112  Positive charged surface: 468.878  Negative charged surface: 144.234  Volume: 319.875
  Hydrophobic surface: 479.584  Hydrophilic surface: 133.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02009502
IFLAB-ZINC04056417