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CHEMDIV-ZINC03642099

 MMsINC code: MMs00913057
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1c(cccc1C)C)C
InChI:   InChI=1/C24H26N2O3S/c1-17-9-8-10-18(2)24(17)26(30(3,28)29)16-19(27)15-25-22-13-6-4-11-20(22)21-12-5-7-14-23(21)25/h4-14,19,27H,15-16H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.24177  SlogP: 4.50484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13806  Sterimol/B1: 2.29716  Sterimol/B2: 5.50965  Sterimol/B3: 6.01982
  Sterimol/B4: 6.38468  Sterimol/L: 14.7079 
 
 Surface and Volume Properties
  Accessible surface: 654.283  Positive charged surface: 354.862  Negative charged surface: 288.034  Volume: 404.5
  Hydrophobic surface: 600.597  Hydrophilic surface: 53.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.