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PUBCHEM-ZINC04061576

 MMsINC code: MMs03088845
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCc1cc2cc(n(c2cc1)C)C
InChI:   InChI=1/C23H27N3O3S/c1-17-14-20-15-18(6-11-22(20)25(17)2)16-24-23(27)19-7-9-21(10-8-19)30(28,29)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.46392  SlogP: 4.21692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471472  Sterimol/B1: 2.25218  Sterimol/B2: 3.05786  Sterimol/B3: 5.29573
  Sterimol/B4: 8.45082  Sterimol/L: 20.0238 
 
 Surface and Volume Properties
  Accessible surface: 724.44  Positive charged surface: 458.792  Negative charged surface: 260.084  Volume: 407.5
  Hydrophobic surface: 618.095  Hydrophilic surface: 106.345
 
 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.