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IFLAB-ZINC04059637

 MMsINC code: MMs02010173
Type: Neutral
Formula: C26H24N2OS
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C26H24N2OS/c29-26(28-16-8-12-21-11-4-6-14-23(21)28)19-30-25-18-27(17-20-9-2-1-3-10-20)24-15-7-5-13-22(24)25/h1-7,9-11,13-15,18H,8,12,16-17,19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.557 g/mol  logS: -6.63417  SlogP: 6.02747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537482  Sterimol/B1: 2.32294  Sterimol/B2: 2.56738  Sterimol/B3: 5.59886
  Sterimol/B4: 9.64428  Sterimol/L: 18.8239 
 
 Surface and Volume Properties
  Accessible surface: 698.198  Positive charged surface: 402.553  Negative charged surface: 290.106  Volume: 409.25
  Hydrophobic surface: 628.359  Hydrophilic surface: 69.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.