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ENAMINE-ZINC04218966

 MMsINC code: MMs01536044
Type: Ionized
Formula: C8H14NO4S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])CCC
InChI:   InChI=1/C8H15NO4S/c1-2-6-14(12,13)9-5-3-4-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=23.1897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.269 g/mol  logS: -0.81223  SlogP: -1.0595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17556  Sterimol/B1: 2.50906  Sterimol/B2: 3.62562  Sterimol/B3: 5.05718
  Sterimol/B4: 5.13149  Sterimol/L: 11.6311 
 
 Surface and Volume Properties
  Accessible surface: 403.986  Positive charged surface: 237.051  Negative charged surface: 166.935  Volume: 194
  Hydrophobic surface: 242.518  Hydrophilic surface: 161.468
 
 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:


MMs01536043
ENAMINE-ZINC04218966