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PUBCHEM-ZINC06845776

 MMsINC code: MMs03873439
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)Nc1cc(C)c(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H26N2O3S/c1-17-9-13-22(14-10-17)30(28,29)26-23(16-20-7-5-4-6-8-20)24(27)25-21-12-11-18(2)19(3)15-21/h4-15,23,26H,16H2,1-3H3,(H,25,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -6.47042  SlogP: 4.14013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112537  Sterimol/B1: 2.25296  Sterimol/B2: 2.7502  Sterimol/B3: 6.08779
  Sterimol/B4: 10.9191  Sterimol/L: 16.2318 
 
 Surface and Volume Properties
  Accessible surface: 700.335  Positive charged surface: 401.104  Negative charged surface: 299.231  Volume: 405
  Hydrophobic surface: 623.29  Hydrophilic surface: 77.045
 
 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.