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PUBCHEM-ZINC05575880

 MMsINC code: MMs03311734
Type: Neutral
Formula: C19H14N2O2S
SMILES:   S1C(\C=C/2\c3c(N=C\2C)cccc3)=C(O)N(c2ccccc2)C1=O
InChI:   InChI=1/C19H14N2O2S/c1-12-15(14-9-5-6-10-16(14)20-12)11-17-18(22)21(19(23)24-17)13-7-3-2-4-8-13/h2-11,22H,1H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.399 g/mol  logS: -5.27851  SlogP: 5.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263654  Sterimol/B1: 2.32315  Sterimol/B2: 2.71653  Sterimol/B3: 3.7925
  Sterimol/B4: 6.66689  Sterimol/L: 17.8653 
 
 Surface and Volume Properties
  Accessible surface: 550.925  Positive charged surface: 283.797  Negative charged surface: 267.128  Volume: 306.625
  Hydrophobic surface: 432.368  Hydrophilic surface: 118.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.