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CHEMBRIDGE-ZINC02839270

 MMsINC code: MMs00723907
Type: Neutral
Formula: C12H17NO3S
SMILES:   s1c(ccc1\C=N\O)CCCCCCC(O)=O
InChI:   InChI=1/C12H17NO3S/c14-12(15)6-4-2-1-3-5-10-7-8-11(17-10)9-13-16/h7-9,16H,1-6H2,(H,14,15)/b13-9+

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Potential Energy
Epot(MMFF94)=26.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -2.51257  SlogP: 3.13377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374482  Sterimol/B1: 2.37043  Sterimol/B2: 2.70001  Sterimol/B3: 3.91085
  Sterimol/B4: 5.94496  Sterimol/L: 18.8589 
 
 Surface and Volume Properties
  Accessible surface: 523.596  Positive charged surface: 336.221  Negative charged surface: 187.375  Volume: 244.875
  Hydrophobic surface: 324.118  Hydrophilic surface: 199.478
 
 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


MMs00723908
CHEMBRIDGE-ZINC02839270