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ENAMINE-ZINC02619075

 MMsINC code: MMs01254155
Type: Neutral
Formula: C7H9NO3S
SMILES:   S1CCN2C1(CCC2=O)C(O)=O
InChI:   InChI=1/C7H9NO3S/c9-5-1-2-7(6(10)11)8(5)3-4-12-7/h1-4H2,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=43.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.219 g/mol  logS: -1.08217  SlogP: 0.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339188  Sterimol/B1: 2.71729  Sterimol/B2: 3.3832  Sterimol/B3: 3.77021
  Sterimol/B4: 5.95624  Sterimol/L: 8.66619 
 
 Surface and Volume Properties
  Accessible surface: 339.517  Positive charged surface: 208.343  Negative charged surface: 131.174  Volume: 156.125
  Hydrophobic surface: 178.718  Hydrophilic surface: 160.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01254156
ENAMINE-ZINC02619075