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NIH-ZINC04057641

 MMsINC code: MMs02529893
Type: Neutral
Formula: C24H27N3O4S
SMILES:   S(CC(=O)N1CCOCC1)c1c2c(n(c1)CCNC(=O)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C24H27N3O4S/c1-30-19-8-6-18(7-9-19)24(29)25-10-11-27-16-22(20-4-2-3-5-21(20)27)32-17-23(28)26-12-14-31-15-13-26/h2-9,16H,10-15,17H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.563 g/mol  logS: -4.9391  SlogP: 3.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412204  Sterimol/B1: 2.10593  Sterimol/B2: 3.12335  Sterimol/B3: 5.66698
  Sterimol/B4: 11.2391  Sterimol/L: 21.6364 
 
 Surface and Volume Properties
  Accessible surface: 771.046  Positive charged surface: 519.769  Negative charged surface: 246.191  Volume: 427.75
  Hydrophobic surface: 634.202  Hydrophilic surface: 136.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.