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IBS-ZINC02426159

 MMsINC code: MMs01860177
Type: Neutral
Formula: C19H17N3O5S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.427 g/mol  logS: -5.39669  SlogP: 3.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028004  Sterimol/B1: 2.56389  Sterimol/B2: 3.35404  Sterimol/B3: 3.47081
  Sterimol/B4: 8.04502  Sterimol/L: 17.8884 
 
 Surface and Volume Properties
  Accessible surface: 639.227  Positive charged surface: 424.153  Negative charged surface: 205.673  Volume: 347
  Hydrophobic surface: 438.723  Hydrophilic surface: 200.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01860178
IBS-ZINC02426159