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CHEMDIV-ZINC05050714

 MMsINC code: MMs00983409
Type: Neutral
Formula: C24H25NO4S
SMILES:   s1c-2c(cc1C(=O)NCCc1cc(OCC)c(OCC)cc1)COc1c-2cccc1
InChI:   InChI=1/C24H25NO4S/c1-3-27-20-10-9-16(13-21(20)28-4-2)11-12-25-24(26)22-14-17-15-29-19-8-6-5-7-18(19)23(17)30-22/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -6.49019  SlogP: 5.34377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507212  Sterimol/B1: 2.48238  Sterimol/B2: 4.56492  Sterimol/B3: 5.168
  Sterimol/B4: 8.47902  Sterimol/L: 22.7849 
 
 Surface and Volume Properties
  Accessible surface: 758.72  Positive charged surface: 483.959  Negative charged surface: 274.761  Volume: 407.875
  Hydrophobic surface: 626.836  Hydrophilic surface: 131.884
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.