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AURORAFEINCHEMIE-ZINC02577262

 MMsINC code: MMs00455047
Type: Ionized
Formula: C9H18NO3S-
SMILES:   S(=O)(=O)([O-])C1(N(CC)CC)CCCC1
InChI:   InChI=1/C9H19NO3S/c1-3-10(4-2)9(14(11,12)13)7-5-6-8-9/h3-8H2,1-2H3,(H,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=63.9986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.313 g/mol  logS: -1.2468  SlogP: 1.1437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265934  Sterimol/B1: 3.44218  Sterimol/B2: 3.60117  Sterimol/B3: 4.23536
  Sterimol/B4: 5.23944  Sterimol/L: 10.2286 
 
 Surface and Volume Properties
  Accessible surface: 392.764  Positive charged surface: 242.276  Negative charged surface: 150.488  Volume: 207.25
  Hydrophobic surface: 266.647  Hydrophilic surface: 126.117
 
 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:


MMs00455046
AURORAFEINCHEMIE-ZINC02577262