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CHEMBLOCK-ZINC00713242

 MMsINC code: MMs00507545
Type: Neutral
Formula: C22H18N2O4S
SMILES:   S(=O)(=O)(Nc1cc(C)c(cc1)C)c1ccc(N2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C22H18N2O4S/c1-14-7-8-16(13-15(14)2)23-29(27,28)18-11-9-17(10-12-18)24-21(25)19-5-3-4-6-20(19)22(24)26/h3-13,23H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -6.36827  SlogP: 3.90484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100274  Sterimol/B1: 2.11741  Sterimol/B2: 3.28795  Sterimol/B3: 4.87253
  Sterimol/B4: 9.33503  Sterimol/L: 16.9567 
 
 Surface and Volume Properties
  Accessible surface: 636.167  Positive charged surface: 330.556  Negative charged surface: 305.611  Volume: 362.25
  Hydrophobic surface: 486.019  Hydrophilic surface: 150.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.