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AURORAFEINCHEMIE-ZINC02577261

 MMsINC code: MMs00455045
Type: Ionized
Formula: C10H20NO3S-
SMILES:   S(=O)(=O)([O-])C1(N(CC)CC)CCCCC1
InChI:   InChI=1/C10H21NO3S/c1-3-11(4-2)10(15(12,13)14)8-6-5-7-9-10/h3-9H2,1-2H3,(H,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=57.0334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.34 g/mol  logS: -1.76202  SlogP: 1.5338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.546292  Sterimol/B1: 2.30567  Sterimol/B2: 2.35802  Sterimol/B3: 6.10591
  Sterimol/B4: 6.68506  Sterimol/L: 9.53976 
 
 Surface and Volume Properties
  Accessible surface: 407.643  Positive charged surface: 259.949  Negative charged surface: 147.694  Volume: 222.125
  Hydrophobic surface: 282.314  Hydrophilic surface: 125.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs00455044
AURORAFEINCHEMIE-ZINC02577261