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IFLAB-ZINC04291515

 MMsINC code: MMs02036342
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S\1\C(=C/C=C/c2occc2)\C(=O)N/C/1=N/c1ccc(cc1C)C
InChI:   InChI=1/C18H16N2O2S/c1-12-8-9-15(13(2)11-12)19-18-20-17(21)16(23-18)7-3-5-14-6-4-10-22-14/h3-11H,1-2H3,(H,19,20,21)/b5-3+,16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.90107  SlogP: 4.34424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233503  Sterimol/B1: 2.50296  Sterimol/B2: 3.28584  Sterimol/B3: 3.3685
  Sterimol/B4: 6.68091  Sterimol/L: 19.5295 
 
 Surface and Volume Properties
  Accessible surface: 598.762  Positive charged surface: 317.375  Negative charged surface: 281.388  Volume: 308
  Hydrophobic surface: 481.304  Hydrophilic surface: 117.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.