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KEYORGANICS-ZINC01395472

 MMsINC code: MMs02102775
Type: Neutral
Formula: C22H21N3O6S
SMILES:   S(=O)(=O)(n1cc(c2cc(OC)ccc12)CC1C(=O)N(C)C(=O)N(C)C1=O)c1ccc
cc1
InChI:   InChI=1/C22H21N3O6S/c1-23-20(26)18(21(27)24(2)22(23)28)11-14-13-25(19-10-9-15(31-3)12-17(14)19)32(29,30)16-7-5-4-6-8-16/h4-10,12-13,18H,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.491 g/mol  logS: -4.1829  SlogP: 2.09597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109561  Sterimol/B1: 3.53757  Sterimol/B2: 5.10422  Sterimol/B3: 6.36497
  Sterimol/B4: 7.16229  Sterimol/L: 15.7558 
 
 Surface and Volume Properties
  Accessible surface: 661.346  Positive charged surface: 426.548  Negative charged surface: 230.063  Volume: 395.625
  Hydrophobic surface: 513.23  Hydrophilic surface: 148.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.