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OTAVA-ZINC05376824

 MMsINC code: MMs02596046
Type: Neutral
Formula: C18H14N2O3S
SMILES:   S\1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N/C/1=N/c1ccccc1C
InChI:   InChI=1/C18H14N2O3S/c1-11-4-2-3-5-14(11)19-18-20-16(21)15(24-18)10-12-6-8-13(9-7-12)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/b15-10-

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Potential Energy
Epot(MMFF94)=71.3909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -5.13916  SlogP: 3.58482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720391  Sterimol/B1: 2.39205  Sterimol/B2: 5.38653  Sterimol/B3: 5.39013
  Sterimol/B4: 6.50583  Sterimol/L: 15.2741 
 
 Surface and Volume Properties
  Accessible surface: 574.129  Positive charged surface: 314.364  Negative charged surface: 259.765  Volume: 306.375
  Hydrophobic surface: 377.11  Hydrophilic surface: 197.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02596047
OTAVA-ZINC05376824