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CHEMBLOCK-ZINC04576918

 MMsINC code: MMs00558499
Type: Neutral
Formula: C16H15N3O5S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C16H15N3O5S2/c1-24-11-7-5-10(6-8-11)13(9-15(20)21)19-26(22,23)14-4-2-3-12-16(14)18-25-17-12/h2-8,13,19H,9H2,1H3,(H,20,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.444 g/mol  logS: -3.42865  SlogP: 2.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272105  Sterimol/B1: 3.61625  Sterimol/B2: 3.66261  Sterimol/B3: 5.92236
  Sterimol/B4: 7.93057  Sterimol/L: 13.9792 
 
 Surface and Volume Properties
  Accessible surface: 545.995  Positive charged surface: 336.768  Negative charged surface: 209.227  Volume: 321
  Hydrophobic surface: 314.925  Hydrophilic surface: 231.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00558500
CHEMBLOCK-ZINC04576918