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CHEMDIV-ZINC06766789

 MMsINC code: MMs01016785
Type: Neutral
Formula: C23H22N2O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C23H22N2O3S/c1-2-17-8-11-20(12-9-17)24-23(26)19-10-13-22-18(16-19)14-15-25(22)29(27,28)21-6-4-3-5-7-21/h3-13,16H,2,14-15H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=99.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -6.2653  SlogP: 4.25264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470486  Sterimol/B1: 3.49247  Sterimol/B2: 4.53082  Sterimol/B3: 5.11643
  Sterimol/B4: 5.79568  Sterimol/L: 20.7264 
 
 Surface and Volume Properties
  Accessible surface: 672.666  Positive charged surface: 381.576  Negative charged surface: 291.089  Volume: 384.125
  Hydrophobic surface: 556.817  Hydrophilic surface: 115.849
 
 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.