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NCID-ZINC01555800

 MMsINC code: MMs02219416
Type: Neutral
Formula: C9H19NO3S2
SMILES:   S(S(O)(=O)=O)CCN1CCCCCCC1
InChI:   InChI=1/C9H19NO3S2/c11-15(12,13)14-9-8-10-6-4-2-1-3-5-7-10/h1-9H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=53.0467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.387 g/mol  logS: -2.08392  SlogP: 1.2228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136893  Sterimol/B1: 2.91159  Sterimol/B2: 3.06623  Sterimol/B3: 3.95402
  Sterimol/B4: 4.91422  Sterimol/L: 13.3787 
 
 Surface and Volume Properties
  Accessible surface: 431.917  Positive charged surface: 272.526  Negative charged surface: 159.391  Volume: 223.875
  Hydrophobic surface: 277.532  Hydrophilic surface: 154.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.