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PUBCHEM-ZINC05592402

 MMsINC code: MMs03316506
Type: Ionized
Formula: C16H18NO4S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1cc(OCC)c(OCCC)cc1
InChI:   InChI=1/C16H19NO4S/c1-4-8-21-12-7-6-11(9-13(12)20-5-2)15-17-10(3)14(22-15)16(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=54.5361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -4.59328  SlogP: 2.66952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013925  Sterimol/B1: 2.34676  Sterimol/B2: 2.38521  Sterimol/B3: 2.43781
  Sterimol/B4: 9.24823  Sterimol/L: 17.8145 
 
 Surface and Volume Properties
  Accessible surface: 599.864  Positive charged surface: 379.495  Negative charged surface: 220.369  Volume: 301.75
  Hydrophobic surface: 452.734  Hydrophilic surface: 147.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs03316505
PUBCHEM-ZINC05592402