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PUBCHEM-ZINC04505472

 MMsINC code: MMs03126471
Type: Neutral
Formula: C23H34N2O2S
SMILES:   S1CC(N(C(=O)C2CCCCC2)C1CC(C)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H34N2O2S/c1-16(2)14-21-25(23(27)19-12-8-5-9-13-19)20(15-28-21)22(26)24-17(3)18-10-6-4-7-11-18/h4,6-7,10-11,16-17,19-21H,5,8-9,12-15H2,1-3H3,(H,24,26)/t17-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.603 g/mol  logS: -6.36019  SlogP: 4.8558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157161  Sterimol/B1: 2.20464  Sterimol/B2: 2.49441  Sterimol/B3: 6.32295
  Sterimol/B4: 10.6291  Sterimol/L: 16.8682 
 
 Surface and Volume Properties
  Accessible surface: 694.816  Positive charged surface: 462.005  Negative charged surface: 232.811  Volume: 412.375
  Hydrophobic surface: 578.884  Hydrophilic surface: 115.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.