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PUBCHEM-ZINC02387670

 MMsINC code: MMs02886743
Type: Neutral
Formula: C8H11NO2S
SMILES:   s1c(N)c(cc1C)C(OCC)=O
InChI:   InChI=1/C8H11NO2S/c1-3-11-8(10)6-4-5(2)12-7(6)9/h4H,3,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -2.0931  SlogP: 1.81542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262309  Sterimol/B1: 2.37786  Sterimol/B2: 2.51297  Sterimol/B3: 2.9528
  Sterimol/B4: 6.17112  Sterimol/L: 12.2751 
 
 Surface and Volume Properties
  Accessible surface: 395.123  Positive charged surface: 244.878  Negative charged surface: 150.245  Volume: 172.25
  Hydrophobic surface: 286.283  Hydrophilic surface: 108.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.