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NCID-ZINC01604572

 MMsINC code: MMs02257012
Type: Tautomer
Formula: C11H13NO2S
SMILES:   S(C/C(/O)=C\C(=O)Nc1ccccc1)C
InChI:   InChI=1/C11H13NO2S/c1-15-8-10(13)7-11(14)12-9-5-3-2-4-6-9/h2-7,13H,8H2,1H3,(H,12,14)/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.296 g/mol  logS: -2.75875  SlogP: 2.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397262  Sterimol/B1: 2.28954  Sterimol/B2: 2.6829  Sterimol/B3: 3.03538
  Sterimol/B4: 7.11691  Sterimol/L: 12.4086 
 
 Surface and Volume Properties
  Accessible surface: 440.932  Positive charged surface: 249.548  Negative charged surface: 191.383  Volume: 212.75
  Hydrophobic surface: 323.851  Hydrophilic surface: 117.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02257008
NCID-ZINC01604572