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CHEMDIV-ZINC06767048

 MMsINC code: MMs01016822
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccc(cc1C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H24N2O3S/c1-16-4-8-21(9-5-16)30(28,29)26-13-12-19-15-20(7-11-23(19)26)24(27)25-22-10-6-17(2)14-18(22)3/h4-11,14-15H,12-13H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.38447  SlogP: 4.61553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743852  Sterimol/B1: 2.16524  Sterimol/B2: 2.60602  Sterimol/B3: 6.05902
  Sterimol/B4: 9.23525  Sterimol/L: 19.585 
 
 Surface and Volume Properties
  Accessible surface: 698.927  Positive charged surface: 398.725  Negative charged surface: 300.202  Volume: 396.375
  Hydrophobic surface: 615.306  Hydrophilic surface: 83.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.