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PUBCHEM-ZINC01124567

 MMsINC code: MMs02775066
Type: Neutral
Formula: C23H30N2O3S
SMILES:   S(=O)(=O)(N(Cc1cc(ccc1)C)CC(=O)NC1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C23H30N2O3S/c1-18-11-13-22(14-12-18)29(27,28)25(16-20-8-6-7-19(2)15-20)17-23(26)24-21-9-4-3-5-10-21/h6-8,11-15,21H,3-5,9-10,16-17H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -5.65789  SlogP: 4.20964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848367  Sterimol/B1: 2.43908  Sterimol/B2: 3.38286  Sterimol/B3: 5.08331
  Sterimol/B4: 11.1451  Sterimol/L: 17.3598 
 
 Surface and Volume Properties
  Accessible surface: 703.161  Positive charged surface: 455.585  Negative charged surface: 247.577  Volume: 409.875
  Hydrophobic surface: 627.513  Hydrophilic surface: 75.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.