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ENAMINE-ZINC03173959

 MMsINC code: MMs01295125
Type: Ionized
Formula: C16H24NO4S-
SMILES:   S(=O)(=O)(NCCCCCC(=O)[O-])c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C16H25NO4S/c1-11-10-12(2)14(4)16(13(11)3)22(20,21)17-9-7-5-6-8-15(18)19/h10,17H,5-9H2,1-4H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=23.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.437 g/mol  logS: -3.23516  SlogP: 1.50888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141126  Sterimol/B1: 2.02109  Sterimol/B2: 3.09733  Sterimol/B3: 5.85896
  Sterimol/B4: 7.6841  Sterimol/L: 16.2528 
 
 Surface and Volume Properties
  Accessible surface: 589.585  Positive charged surface: 350.77  Negative charged surface: 238.815  Volume: 315.375
  Hydrophobic surface: 421.205  Hydrophilic surface: 168.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01295124
ENAMINE-ZINC03173959