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AURORAFEINCHEMIE-ZINC06780214

 MMsINC code: MMs00481967
Type: Ionized
Formula: C10H16NO5S-
SMILES:   S(=O)(=O)(N1CCC(OCC2CC2)C1C(=O)[O-])C
InChI:   InChI=1/C10H17NO5S/c1-17(14,15)11-5-4-8(9(11)10(12)13)16-6-7-2-3-7/h7-9H,2-6H2,1H3,(H,12,13)/p-1/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=52.2786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.306 g/mol  logS: -0.85283  SlogP: -1.4346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108001  Sterimol/B1: 2.92642  Sterimol/B2: 3.66498  Sterimol/B3: 4.37347
  Sterimol/B4: 4.72553  Sterimol/L: 14.0031 
 
 Surface and Volume Properties
  Accessible surface: 452.445  Positive charged surface: 257.669  Negative charged surface: 194.777  Volume: 230.125
  Hydrophobic surface: 272.785  Hydrophilic surface: 179.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00481966
AURORAFEINCHEMIE-ZINC06780214