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CHEMBRIDGE-ZINC05024079

 MMsINC code: MMs00828436
Type: Neutral
Formula: C13H19NO3S
SMILES:   s1cccc1/C(=N\O)/CCCCCCCC(O)=O
InChI:   InChI=1/C13H19NO3S/c15-13(16)9-5-3-1-2-4-7-11(14-17)12-8-6-10-18-12/h6,8,10,17H,1-5,7,9H2,(H,15,16)/b14-11+

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Potential Energy
Epot(MMFF94)=31.6935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -3.02056  SlogP: 3.7417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042135  Sterimol/B1: 2.99458  Sterimol/B2: 3.39525  Sterimol/B3: 3.64664
  Sterimol/B4: 6.95704  Sterimol/L: 18.0393 
 
 Surface and Volume Properties
  Accessible surface: 538.337  Positive charged surface: 331.646  Negative charged surface: 206.691  Volume: 261.5
  Hydrophobic surface: 369.165  Hydrophilic surface: 169.172
 
 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


MMs00828437
CHEMBRIDGE-ZINC05024079