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NCID-ZINC04772361

 MMsINC code: MMs02403104
Type: Ionized
Formula: C21H17N6O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(N=Nc2[nH]cc(n2)CC\N=C/2\CC(=O)C(=O)c
3c\2cccc3)cc1
InChI:   InChI=1/C21H17N6O4S/c22-32(30,31)15-7-5-13(6-8-15)26-27-21-24-12-14(25-21)9-10-23-18-11-19(28)20(29)17-4-2-1-3-16(17)18/h1-8,12H,9-11H2,(H2-,22,24,25,26,30,31)/q-1/b23-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.471 g/mol  logS: -5.78363  SlogP: 2.98397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331283  Sterimol/B1: 2.50926  Sterimol/B2: 3.19083  Sterimol/B3: 4.27697
  Sterimol/B4: 7.85528  Sterimol/L: 22.5702 
 
 Surface and Volume Properties
  Accessible surface: 728.644  Positive charged surface: 374.887  Negative charged surface: 353.757  Volume: 389
  Hydrophobic surface: 451.993  Hydrophilic surface: 276.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02403102
NCID-ZINC04772361