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APOLLO-ZINC00160586

 MMsINC code: MMs00045882
Type: Neutral
Formula: C8H11NO2S
SMILES:   s1c(C)c(nc1C)CC(OC)=O
InChI:   InChI=1/C8H11NO2S/c1-5-7(4-8(10)11-3)9-6(2)12-5/h4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -1.15631  SlogP: 1.47541  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0985636  Sterimol/B1: 2.16045  Sterimol/B2: 2.64675  Sterimol/B3: 3.83062
  Sterimol/B4: 6.23785  Sterimol/L: 12.5802 
 
 Surface and Volume Properties
  Accessible surface: 388.151  Positive charged surface: 257.174  Negative charged surface: 130.976  Volume: 173
  Hydrophobic surface: 343.5  Hydrophilic surface: 44.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.