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NCID-ZINC01678913

 MMsINC code: MMs02313545
Type: Neutral
Formula: C7H17NO3S
SMILES:   S(O)(=O)(=O)C(N)CCCCCC
InChI:   InChI=1/C7H17NO3S/c1-2-3-4-5-6-7(8)12(9,10)11/h7H,2-6,8H2,1H3,(H,9,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.4693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.283 g/mol  logS: -1.77304  SlogP: 0.5637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621835  Sterimol/B1: 2.96405  Sterimol/B2: 3.45956  Sterimol/B3: 3.55163
  Sterimol/B4: 4.01851  Sterimol/L: 13.2438 
 
 Surface and Volume Properties
  Accessible surface: 407.835  Positive charged surface: 278.867  Negative charged surface: 128.968  Volume: 182.625
  Hydrophobic surface: 220.028  Hydrophilic surface: 187.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02313546
NCID-ZINC01678913