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PEAKDALE-ZINC04228523

 MMsINC code: MMs02615717
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(=O)(=O)(C)c1cc2NC(=O)C(N(c2cc1)C(=O)c1ccccc1C)CC(C)C
InChI:   InChI=1/C21H24N2O4S/c1-13(2)11-19-20(24)22-17-12-15(28(4,26)27)9-10-18(17)23(19)21(25)16-8-6-5-7-14(16)3/h5-10,12-13,19H,11H2,1-4H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.77384  SlogP: 3.41212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162759  Sterimol/B1: 2.37472  Sterimol/B2: 4.38777  Sterimol/B3: 4.61156
  Sterimol/B4: 8.17274  Sterimol/L: 16.526 
 
 Surface and Volume Properties
  Accessible surface: 602.099  Positive charged surface: 330.78  Negative charged surface: 271.319  Volume: 363.75
  Hydrophobic surface: 426.341  Hydrophilic surface: 175.758
 
 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.