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NCID-ZINC06009811

 MMsINC code: MMs02516531
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S(CCCC)C=1NC(=O)/C(/N=1)=C\c1ccccc1O
InChI:   InChI=1/C14H16N2O2S/c1-2-3-8-19-14-15-11(13(18)16-14)9-10-6-4-5-7-12(10)17/h4-7,9,17H,2-3,8H2,1H3,(H,15,16,18)/b11-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -4.46339  SlogP: 2.7522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02133  Sterimol/B1: 2.44289  Sterimol/B2: 2.53446  Sterimol/B3: 4.44708
  Sterimol/B4: 7.19056  Sterimol/L: 14.4165 
 
 Surface and Volume Properties
  Accessible surface: 513.422  Positive charged surface: 309.729  Negative charged surface: 203.693  Volume: 263.375
  Hydrophobic surface: 312.023  Hydrophilic surface: 201.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.