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ENAMINE-ZINC06079076

 MMsINC code: MMs01653037
Type: Ionized
Formula: C16H22NO4S-
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)[O-])c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C16H23NO4S/c1-10-9-11(2)13(4)15(12(10)3)22(20,21)17-8-6-5-7-14(17)16(18)19/h9,14H,5-8H2,1-4H3,(H,18,19)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=68.8426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.421 g/mol  logS: -3.57766  SlogP: 1.21338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167741  Sterimol/B1: 2.70054  Sterimol/B2: 4.05116  Sterimol/B3: 4.69903
  Sterimol/B4: 6.94388  Sterimol/L: 12.9897 
 
 Surface and Volume Properties
  Accessible surface: 503.651  Positive charged surface: 315.038  Negative charged surface: 188.613  Volume: 303.75
  Hydrophobic surface: 419.595  Hydrophilic surface: 84.056
 
 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:


MMs01653036
ENAMINE-ZINC06079076