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CHEMDIV-ZINC03109793

 MMsINC code: MMs00909846
Type: Neutral
Formula: C19H14N2O4S
SMILES:   S(=O)(=O)(N1c2c3c(cccc3ccc2)C1=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H14N2O4S/c1-12(22)20-14-8-10-15(11-9-14)26(24,25)21-17-7-3-5-13-4-2-6-16(18(13)17)19(21)23/h2-11H,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.397 g/mol  logS: -5.73766  SlogP: 3.1473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11025  Sterimol/B1: 2.5404  Sterimol/B2: 4.70901  Sterimol/B3: 5.30584
  Sterimol/B4: 6.37784  Sterimol/L: 16.5747 
 
 Surface and Volume Properties
  Accessible surface: 565.754  Positive charged surface: 283.521  Negative charged surface: 272.852  Volume: 316.875
  Hydrophobic surface: 427.323  Hydrophilic surface: 138.431
 
 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.