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PUBCHEM-ZINC03646616

 MMsINC code: MMs03033067
Type: Ionized
Formula: C16H19N2O5S-
SMILES:   S(=O)(=O)(NC(CCO)C(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C16H20N2O5S/c1-18(2)14-7-3-6-12-11(14)5-4-8-15(12)24(22,23)17-13(9-10-19)16(20)21/h3-8,13,17,19H,9-10H2,1-2H3,(H,20,21)/p-1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=65.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.403 g/mol  logS: -3.28367  SlogP: -0.315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120929  Sterimol/B1: 2.90602  Sterimol/B2: 4.82394  Sterimol/B3: 5.31879
  Sterimol/B4: 6.42092  Sterimol/L: 16.1597 
 
 Surface and Volume Properties
  Accessible surface: 555.075  Positive charged surface: 343.935  Negative charged surface: 206.298  Volume: 315.125
  Hydrophobic surface: 379.04  Hydrophilic surface: 176.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03033066
PUBCHEM-ZINC03646616