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CHEMDIV-ZINC06917315

 MMsINC code: MMs01061748
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C)c1cc2c(NC(=O)C2C2CCCC2)cc1
InChI:   InChI=1/C21H24N2O3S/c1-14-6-8-15(9-7-14)13-22-27(25,26)17-10-11-19-18(12-17)20(21(24)23-19)16-4-2-3-5-16/h6-12,16,20,22H,2-5,13H2,1H3,(H,23,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=46.3357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -6.01125  SlogP: 3.96582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947284  Sterimol/B1: 3.11449  Sterimol/B2: 4.09278  Sterimol/B3: 6.22628
  Sterimol/B4: 6.94101  Sterimol/L: 17.7538 
 
 Surface and Volume Properties
  Accessible surface: 650.004  Positive charged surface: 397.86  Negative charged surface: 252.144  Volume: 360.5
  Hydrophobic surface: 499.662  Hydrophilic surface: 150.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.