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MAYBRIDGE-ZINC01042510

MMsINC code: MMs02154655

Type: Neutral
Formula: C21H12N2O3S
SMILES:   s1c2c(cc1C(=O)Nc1cc3c(Oc4ncccc4C3=O)cc1)cccc2
InChI:   InChI=1/C21H12N2O3S/c24-19-14-5-3-9-22-21(14)26-16-8-7-13(11-15(16)19)23-20(25)18-10-12-4-1-2-6-17(12)27-18/h1-11H,(H,23,25)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.4585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.404 g/mol  logS: -6.6831  SlogP: 4.8853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00865023  Sterimol/B1: 2.35563  Sterimol/B2: 3.0051  Sterimol/B3: 3.12449
  Sterimol/B4: 6.42361  Sterimol/L: 20.3176 
 
 Surface and Volume Properties
  Accessible surface: 602.261  Positive charged surface: 310.3  Negative charged surface: 286.012  Volume: 327.375
  Hydrophobic surface: 494.115  Hydrophilic surface: 108.146
 
 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: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.