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PUBCHEM-ZINC00745803

 MMsINC code: MMs02736378
Type: Neutral
Formula: C23H28N2O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1C(C)(C)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C23H28N2O2S/c1-16-10-12-18(13-11-16)21(27)25-19(15-28-22(25)23(2,3)4)20(26)24-14-17-8-6-5-7-9-17/h5-13,19,22H,14-15H2,1-4H3,(H,24,26)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -5.79338  SlogP: 4.50762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995889  Sterimol/B1: 1.97949  Sterimol/B2: 3.26878  Sterimol/B3: 5.13578
  Sterimol/B4: 11.6056  Sterimol/L: 16.1151 
 
 Surface and Volume Properties
  Accessible surface: 654.799  Positive charged surface: 401.487  Negative charged surface: 253.312  Volume: 388.625
  Hydrophobic surface: 555.498  Hydrophilic surface: 99.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.