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PUBCHEM-ZINC04521204

MMsINC code: MMs03127701

Type: Neutral
Formula: C19H17N3O3S
SMILES:   S(O)(=O)(=O)c1ccc(N=Nc2ccc(NCc3ccccc3)cc2)cc1
InChI:   InChI=1/C19H17N3O3S/c23-26(24,25)19-12-10-18(11-13-19)22-21-17-8-6-16(7-9-17)20-14-15-4-2-1-3-5-15/h1-13,20H,14H2,(H,23,24,25)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.429 g/mol  logS: -4.89211  SlogP: 4.6615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211796  Sterimol/B1: 3.61511  Sterimol/B2: 3.65472  Sterimol/B3: 3.82389
  Sterimol/B4: 4.42688  Sterimol/L: 22.3053 
 
 Surface and Volume Properties
  Accessible surface: 646.527  Positive charged surface: 325.563  Negative charged surface: 320.964  Volume: 333.25
  Hydrophobic surface: 507.559  Hydrophilic surface: 138.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03127702
PUBCHEM-ZINC04521204