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OTAVA-ZINC04226935

 MMsINC code: MMs02583226
Type: Neutral
Formula: C7H15NO3S
SMILES:   S1(=O)(=O)CC(NCCC)C(O)C1
InChI:   InChI=1/C7H15NO3S/c1-2-3-8-6-4-12(10,11)5-7(6)9/h6-9H,2-5H2,1H3/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=17.1566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.267 g/mol  logS: 0.05607  SlogP: -0.8561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987505  Sterimol/B1: 3.05302  Sterimol/B2: 3.55259  Sterimol/B3: 3.86243
  Sterimol/B4: 3.8687  Sterimol/L: 12.0637 
 
 Surface and Volume Properties
  Accessible surface: 386.804  Positive charged surface: 258.096  Negative charged surface: 128.708  Volume: 175.125
  Hydrophobic surface: 236.958  Hydrophilic surface: 149.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02583227
OTAVA-ZINC04226935