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CHEMDIV-ZINC01515887

 MMsINC code: MMs00867231
Type: Neutral
Formula: C19H16Cl2N4O5S
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(OC)nc(OC)c2)cc1
InChI:   InChI=1/C19H16Cl2N4O5S/c1-29-17-10-16(23-19(24-17)30-2)25-31(27,28)13-6-4-12(5-7-13)22-18(26)14-8-3-11(20)9-15(14)21/h3-10H,1-2H3,(H,22,26)(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.332 g/mol  logS: -6.71317  SlogP: 3.8537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675929  Sterimol/B1: 2.28289  Sterimol/B2: 2.84632  Sterimol/B3: 6.04792
  Sterimol/B4: 8.52357  Sterimol/L: 19.4943 
 
 Surface and Volume Properties
  Accessible surface: 703.921  Positive charged surface: 373.949  Negative charged surface: 329.972  Volume: 387.625
  Hydrophobic surface: 544.965  Hydrophilic surface: 158.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.