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PUBCHEM-ZINC04780010

 MMsINC code: MMs03170246
Type: Neutral
Formula: C26H23N3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(/C/1=N\c1ccc(cc1)C)c1cc(
ccc1)C
InChI:   InChI=1/C26H23N3OS2/c1-4-28-21-10-5-6-11-22(21)31-25(28)23-24(30)29(20-9-7-8-18(3)16-20)26(32-23)27-19-14-12-17(2)13-15-19/h5-16H,4H2,1-3H3/b25-23+,27-26-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.622 g/mol  logS: -8.6521  SlogP: 6.87224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686943  Sterimol/B1: 3.3214  Sterimol/B2: 4.50993  Sterimol/B3: 6.00686
  Sterimol/B4: 9.62065  Sterimol/L: 16.3452 
 
 Surface and Volume Properties
  Accessible surface: 730.561  Positive charged surface: 417.892  Negative charged surface: 312.669  Volume: 435
  Hydrophobic surface: 626.829  Hydrophilic surface: 103.732
 
 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.