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AURORAFEINCHEMIE-ZINC03956875

 MMsINC code: MMs00458613
Type: Ionized
Formula: C17H12N4O6S-2
SMILES:   S(=O)(=O)([O-])c1ccc(-n2nc(C)c(N=Nc3ccc(cc3)C(=O)[O-])c2O)cc
1
InChI:   InChI=1/C17H14N4O6S/c1-10-15(19-18-12-4-2-11(3-5-12)17(23)24)16(22)21(20-10)13-6-8-14(9-7-13)28(25,26)27/h2-9,22H,1H3,(H,23,24)(H,25,26,27)/p-2/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.371 g/mol  logS: -4.04573  SlogP: 1.56932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336367  Sterimol/B1: 2.29408  Sterimol/B2: 3.63687  Sterimol/B3: 3.64049
  Sterimol/B4: 7.70683  Sterimol/L: 20.2735 
 
 Surface and Volume Properties
  Accessible surface: 627.585  Positive charged surface: 255.406  Negative charged surface: 372.178  Volume: 327
  Hydrophobic surface: 392.213  Hydrophilic surface: 235.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 5  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:


MMs00458612
AURORAFEINCHEMIE-ZINC03956875