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PUBCHEM-ZINC05950405

 MMsINC code: MMs03457137
Type: Ionized
Formula: C13H17N2O4S-
SMILES:   s1cc(nc1C1N(CCC1)C(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C13H18N2O4S/c1-13(2,3)19-12(18)15-6-4-5-9(15)10-14-8(7-20-10)11(16)17/h7,9H,4-6H2,1-3H3,(H,16,17)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=41.2287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -2.12007  SlogP: 1.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132368  Sterimol/B1: 2.09478  Sterimol/B2: 4.37538  Sterimol/B3: 5.24577
  Sterimol/B4: 6.59968  Sterimol/L: 13.5554 
 
 Surface and Volume Properties
  Accessible surface: 516.85  Positive charged surface: 307.449  Negative charged surface: 209.401  Volume: 269.875
  Hydrophobic surface: 348.539  Hydrophilic surface: 168.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03457136
PUBCHEM-ZINC05950405