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PUBCHEM-ZINC05495272

 MMsINC code: MMs03286251
Type: Tautomer
Formula: C10H11NO2S
SMILES:   Sc1ccc(N/C(/O)=C/C(=O)C)cc1
InChI:   InChI=1/C10H11NO2S/c1-7(12)6-10(13)11-8-2-4-9(14)5-3-8/h2-6,11,13-14H,1H3/b10-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.269 g/mol  logS: -2.77389  SlogP: 2.3756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0278085  Sterimol/B1: 2.45793  Sterimol/B2: 2.65656  Sterimol/B3: 3.62764
  Sterimol/B4: 4.01758  Sterimol/L: 14.6549 
 
 Surface and Volume Properties
  Accessible surface: 423.002  Positive charged surface: 229.219  Negative charged surface: 193.784  Volume: 193.625
  Hydrophobic surface: 288.625  Hydrophilic surface: 134.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03286249
PUBCHEM-ZINC05495272