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PUBCHEM-ZINC06707726

 MMsINC code: MMs03844273
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(=O)(=O)(\N=C\1/C=CC=C/C/1=C(/O)\N1c2c(CC1C)cccc2)c1cc(ccc1
C)C
InChI:   InChI=1/C24H24N2O3S/c1-16-12-13-17(2)23(14-16)30(28,29)25-21-10-6-5-9-20(21)24(27)26-18(3)15-19-8-4-7-11-22(19)26/h4-14,18,27H,15H2,1-3H3/b24-20+,25-21+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.33676  SlogP: 4.77991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340732  Sterimol/B1: 3.18853  Sterimol/B2: 4.29343  Sterimol/B3: 6.13605
  Sterimol/B4: 7.63375  Sterimol/L: 14.9428 
 
 Surface and Volume Properties
  Accessible surface: 598.235  Positive charged surface: 346.191  Negative charged surface: 252.044  Volume: 397.375
  Hydrophobic surface: 502.224  Hydrophilic surface: 96.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.