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ASINEX-ZINC02470296

 MMsINC code: MMs00272085
Type: Neutral
Formula: C8H15NO3S
SMILES:   S(CC(N)C(O)=O)C1OCCCC1
InChI:   InChI=1/C8H15NO3S/c9-6(8(10)11)5-13-7-3-1-2-4-12-7/h6-7H,1-5,9H2,(H,10,11)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=30.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.278 g/mol  logS: -1.04714  SlogP: 0.6581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570382  Sterimol/B1: 2.56884  Sterimol/B2: 3.03443  Sterimol/B3: 3.38157
  Sterimol/B4: 4.73923  Sterimol/L: 12.7015 
 
 Surface and Volume Properties
  Accessible surface: 411.299  Positive charged surface: 295.934  Negative charged surface: 115.365  Volume: 189.875
  Hydrophobic surface: 235.332  Hydrophilic surface: 175.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.