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PUBCHEM-ZINC01988246

 MMsINC code: MMs02837846
Type: Neutral
Formula: C21H16ClN5O5S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1cc(OC)ccc
1
InChI:   InChI=1/C21H16ClN5O5S/c1-32-15-5-2-4-14(12-15)27-19(28)17(22)18(20(27)29)25-13-6-8-16(9-7-13)33(30,31)26-21-23-10-3-11-24-21/h2-12,25H,1H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.908 g/mol  logS: -6.22695  SlogP: 2.8306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102358  Sterimol/B1: 3.97059  Sterimol/B2: 4.49631  Sterimol/B3: 6.25852
  Sterimol/B4: 7.35818  Sterimol/L: 18.371 
 
 Surface and Volume Properties
  Accessible surface: 711.181  Positive charged surface: 390.542  Negative charged surface: 320.639  Volume: 397.125
  Hydrophobic surface: 512.562  Hydrophilic surface: 198.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.