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NCID-ZINC04804174

MMsINC code: MMs02408471

Type: Ionized
Formula: C24H19N4O4S-
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2ccc(N=Nc3ccccc3C)cc2C)c(O)c2c1cccc2
InChI:   InChI=1/C24H20N4O4S/c1-15-7-3-6-10-20(15)26-25-17-11-12-21(16(2)13-17)27-28-22-14-23(33(30,31)32)18-8-4-5-9-19(18)24(22)29/h3-14,29H,1-2H3,(H,30,31,32)/p-1/b26-25+,28-27+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.506 g/mol  logS: -7.12894  SlogP: 6.89714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151687  Sterimol/B1: 2.65387  Sterimol/B2: 2.77956  Sterimol/B3: 3.97992
  Sterimol/B4: 7.91934  Sterimol/L: 22.0859 
 
 Surface and Volume Properties
  Accessible surface: 730.419  Positive charged surface: 334.125  Negative charged surface: 384.839  Volume: 412.125
  Hydrophobic surface: 594.629  Hydrophilic surface: 135.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 3  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: 0

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Parent related molecule:


MMs02408470
NCID-ZINC04804174