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CHEMBRIDGE-ZINC01173562

 MMsINC code: MMs00679801
Type: Neutral
Formula: C22H28N2O3S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)C)C(C)(C)C
InChI:   InChI=1/C22H28N2O3S/c1-13(25)23-21-19(20(26)24-15-7-9-16(27-5)10-8-15)17-11-6-14(22(2,3)4)12-18(17)28-21/h7-10,14H,6,11-12H2,1-5H3,(H,23,25)(H,24,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -6.7294  SlogP: 5.11834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519912  Sterimol/B1: 2.51197  Sterimol/B2: 3.47045  Sterimol/B3: 3.91923
  Sterimol/B4: 10.0861  Sterimol/L: 18.9227 
 
 Surface and Volume Properties
  Accessible surface: 679.777  Positive charged surface: 450.43  Negative charged surface: 229.347  Volume: 388.5
  Hydrophobic surface: 546.116  Hydrophilic surface: 133.661
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.