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KEYORGANICS-ZINC01400651

 MMsINC code: MMs02106241
Type: Neutral
Formula: C24H23N3O4S
SMILES:   S(=O)(=O)(Cc1nc2c(n1CC(=O)Nc1ccc(OC)cc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O4S/c1-17-7-13-20(14-8-17)32(29,30)16-23-26-21-5-3-4-6-22(21)27(23)15-24(28)25-18-9-11-19(31-2)12-10-18/h3-14H,15-16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.531 g/mol  logS: -5.95973  SlogP: 4.49872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104063  Sterimol/B1: 2.56972  Sterimol/B2: 3.55957  Sterimol/B3: 4.26783
  Sterimol/B4: 12.6423  Sterimol/L: 16.785 
 
 Surface and Volume Properties
  Accessible surface: 717.625  Positive charged surface: 437.546  Negative charged surface: 280.079  Volume: 414.25
  Hydrophobic surface: 625.914  Hydrophilic surface: 91.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.