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PUBCHEM-ZINC00696730

 MMsINC code: MMs02730215
Type: Neutral
Formula: C26H28N2OS
SMILES:   s1cc(cc1)C(CC(=O)NC(CC)C)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C26H28N2OS/c1-3-19(2)27-26(29)15-23(21-13-14-30-18-21)24-17-28(16-20-9-5-4-6-10-20)25-12-8-7-11-22(24)25/h4-14,17-19,23H,3,15-16H2,1-2H3,(H,27,29)/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.589 g/mol  logS: -5.57861  SlogP: 6.4542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11173  Sterimol/B1: 3.17824  Sterimol/B2: 4.26188  Sterimol/B3: 6.58653
  Sterimol/B4: 7.60464  Sterimol/L: 18.0486 
 
 Surface and Volume Properties
  Accessible surface: 712.314  Positive charged surface: 412.721  Negative charged surface: 295.342  Volume: 424.75
  Hydrophobic surface: 629.234  Hydrophilic surface: 83.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.