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IBS-ZINC02426159

 MMsINC code: MMs01860178
Type: Ionized
Formula: C19H16N3O5S-
SMILES:   S(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1nncc2c1c(OC)c(OC)cc2
InChI:   InChI=1/C19H17N3O5S/c1-26-14-7-6-12-9-20-22-18(16(12)17(14)27-2)28-10-15(23)21-13-5-3-4-11(8-13)19(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.419 g/mol  logS: -5.65714  SlogP: 1.7413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438004  Sterimol/B1: 2.47999  Sterimol/B2: 2.78233  Sterimol/B3: 4.72141
  Sterimol/B4: 8.95778  Sterimol/L: 16.818 
 
 Surface and Volume Properties
  Accessible surface: 626.887  Positive charged surface: 364.145  Negative charged surface: 254.182  Volume: 353.125
  Hydrophobic surface: 427.435  Hydrophilic surface: 199.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs01860177
IBS-ZINC02426159