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ENAMINE-ZINC03886850

 MMsINC code: MMs01528162
Type: Ionized
Formula: C14H18NO4S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])c1c(cc(cc1C)C)C
InChI:   InChI=1/C14H19NO4S/c1-9-7-10(2)13(11(3)8-9)20(18,19)15-6-4-5-12(15)14(16)17/h7-8,12H,4-6H2,1-3H3,(H,16,17)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=60.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.367 g/mol  logS: -2.90197  SlogP: 0.51486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203724  Sterimol/B1: 2.55622  Sterimol/B2: 4.69692  Sterimol/B3: 5.00747
  Sterimol/B4: 5.67565  Sterimol/L: 12.6408 
 
 Surface and Volume Properties
  Accessible surface: 471.818  Positive charged surface: 275.233  Negative charged surface: 196.585  Volume: 269.125
  Hydrophobic surface: 369.67  Hydrophilic surface: 102.148
 
 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:


MMs01528161
ENAMINE-ZINC03886850