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ASINEX-ZINC01202822

 MMsINC code: MMs00230964
Type: Neutral
Formula: C9H17NO3S
SMILES:   S1(=O)(=O)CC(N2CCCCC2)C(O)C1
InChI:   InChI=1/C9H17NO3S/c11-9-7-14(12,13)6-8(9)10-4-2-1-3-5-10/h8-9,11H,1-7H2/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=33.1249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.305 g/mol  logS: -0.30005  SlogP: -0.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127049  Sterimol/B1: 3.19327  Sterimol/B2: 3.24662  Sterimol/B3: 3.74494
  Sterimol/B4: 3.7767  Sterimol/L: 11.756 
 
 Surface and Volume Properties
  Accessible surface: 394.561  Positive charged surface: 276.094  Negative charged surface: 118.467  Volume: 199.25
  Hydrophobic surface: 283.746  Hydrophilic surface: 110.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00230965
ASINEX-ZINC01202822