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PUBCHEM-ZINC06070611

 MMsINC code: MMs03523462
Type: Neutral
Formula: C11H11NO3S
SMILES:   S1CC(N=C1c1cc(ccc1O)C)C(O)=O
InChI:   InChI=1/C11H11NO3S/c1-6-2-3-9(13)7(4-6)10-12-8(5-16-10)11(14)15/h2-4,8,13H,5H2,1H3,(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.279 g/mol  logS: -3.08905  SlogP: 1.64722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419352  Sterimol/B1: 2.84476  Sterimol/B2: 2.88335  Sterimol/B3: 3.33653
  Sterimol/B4: 5.79042  Sterimol/L: 13.4856 
 
 Surface and Volume Properties
  Accessible surface: 432.329  Positive charged surface: 253.518  Negative charged surface: 178.812  Volume: 209.25
  Hydrophobic surface: 256.478  Hydrophilic surface: 175.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03523463
PUBCHEM-ZINC06070611