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PEPTECH-ZINC04241524

 MMsINC code: MMs02617319
Type: Ionized
Formula: C14H19N2O4S-
SMILES:   s1cc(nc1)CC1CC(N(C1)C(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C14H20N2O4S/c1-14(2,3)20-13(19)16-6-9(5-11(16)12(17)18)4-10-7-21-8-15-10/h7-9,11H,4-6H2,1-3H3,(H,17,18)/p-1/t9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=36.5049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -2.25072  SlogP: 1.06107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117735  Sterimol/B1: 2.71392  Sterimol/B2: 4.94206  Sterimol/B3: 5.75317
  Sterimol/B4: 6.44631  Sterimol/L: 13.2923 
 
 Surface and Volume Properties
  Accessible surface: 542.803  Positive charged surface: 332.928  Negative charged surface: 209.875  Volume: 289
  Hydrophobic surface: 364.027  Hydrophilic surface: 178.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02617318
PEPTECH-ZINC04241524