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ASINEX-ZINC04409426

 MMsINC code: MMs00333230
Type: Ionized
Formula: C13H21N2O6S-
SMILES:   S1CC(NC(OC)=O)C(NC(OC)=O)C1CCCCC(=O)[O-]
InChI:   InChI=1/C13H22N2O6S/c1-20-12(18)14-8-7-22-9(5-3-4-6-10(16)17)11(8)15-13(19)21-2/h8-9,11H,3-7H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)/p-1/t8-,9+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=-13.8936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.385 g/mol  logS: -1.97356  SlogP: -0.1387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636417  Sterimol/B1: 2.25071  Sterimol/B2: 3.18181  Sterimol/B3: 4.80651
  Sterimol/B4: 9.40941  Sterimol/L: 16.2623 
 
 Surface and Volume Properties
  Accessible surface: 597.658  Positive charged surface: 419.833  Negative charged surface: 177.825  Volume: 297.75
  Hydrophobic surface: 366.877  Hydrophilic surface: 230.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00333229
ASINEX-ZINC04409426