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PUBCHEM-ZINC00745598

 MMsINC code: MMs02736280
Type: Neutral
Formula: C23H28N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C(C)C)C(=O)NCCc1ccccc1
InChI:   InChI=1/C23H28N2O2S/c1-16(2)23-25(22(27)19-12-8-7-9-17(19)3)20(15-28-23)21(26)24-14-13-18-10-5-4-6-11-18/h4-12,16,20,23H,13-15H2,1-3H3,(H,24,26)/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -5.65308  SlogP: 3.89359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080312  Sterimol/B1: 2.53151  Sterimol/B2: 2.67961  Sterimol/B3: 6.04355
  Sterimol/B4: 8.11812  Sterimol/L: 17.7614 
 
 Surface and Volume Properties
  Accessible surface: 675.059  Positive charged surface: 417.457  Negative charged surface: 257.602  Volume: 395.875
  Hydrophobic surface: 571.092  Hydrophilic surface: 103.967
 
 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.