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OTAVA-ZINC05214550

 MMsINC code: MMs02589298
Type: Neutral
Formula: C18H16N2O3S
SMILES:   S\1\C(=C/c2ccc(OC)cc2)\C(=O)N/C/1=N\c1ccc(OC)cc1
InChI:   InChI=1/C18H16N2O3S/c1-22-14-7-3-12(4-8-14)11-16-17(21)20-18(24-16)19-13-5-9-15(23-2)10-6-13/h3-11H,1-2H3,(H,19,20,21)/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -5.11005  SlogP: 3.5954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062999  Sterimol/B1: 2.48072  Sterimol/B2: 2.51261  Sterimol/B3: 4.10782
  Sterimol/B4: 10.6545  Sterimol/L: 14.0542 
 
 Surface and Volume Properties
  Accessible surface: 588.505  Positive charged surface: 384.74  Negative charged surface: 203.765  Volume: 313
  Hydrophobic surface: 457.393  Hydrophilic surface: 131.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.