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CHEMDIV-ZINC06766866

 MMsINC code: MMs01016798
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1c(cc(cc1C)C)C)c1ccccc1
InChI:   InChI=1/C24H24N2O3S/c1-16-13-17(2)23(18(3)14-16)25-24(27)20-9-10-22-19(15-20)11-12-26(22)30(28,29)21-7-5-4-6-8-21/h4-10,13-15H,11-12H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.07102  SlogP: 4.61553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409979  Sterimol/B1: 3.15305  Sterimol/B2: 4.66896  Sterimol/B3: 4.89961
  Sterimol/B4: 6.23728  Sterimol/L: 19.4502 
 
 Surface and Volume Properties
  Accessible surface: 698.083  Positive charged surface: 393.984  Negative charged surface: 304.099  Volume: 397.875
  Hydrophobic surface: 622.509  Hydrophilic surface: 75.574
 
 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.