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PUBCHEM-ZINC04780001

 MMsINC code: MMs03170239
Type: Neutral
Formula: C26H23N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(/C/1=N\CCc1ccccc1)c1cc(cc
c1)C
InChI:   InChI=1/C26H23N3OS2/c1-18-9-8-12-20(17-18)29-24(30)23(25-28(2)21-13-6-7-14-22(21)31-25)32-26(29)27-16-15-19-10-4-3-5-11-19/h3-14,17H,15-16H2,1-2H3/b25-23-,27-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.622 g/mol  logS: -7.85648  SlogP: 6.08469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542204  Sterimol/B1: 2.14462  Sterimol/B2: 2.42739  Sterimol/B3: 5.81399
  Sterimol/B4: 8.01127  Sterimol/L: 20.7709 
 
 Surface and Volume Properties
  Accessible surface: 702.67  Positive charged surface: 406.116  Negative charged surface: 296.555  Volume: 430.625
  Hydrophobic surface: 586.707  Hydrophilic surface: 115.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.