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CHEMSTAR-ZINC04063601

 MMsINC code: MMs01092487
Type: Neutral
Formula: C25H21N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(/C/1=N\c1ccccc1)c1ccc(cc
1)C
InChI:   InChI=1/C25H21N3OS2/c1-3-27-20-11-7-8-12-21(20)30-24(27)22-23(29)28(19-15-13-17(2)14-16-19)25(31-22)26-18-9-5-4-6-10-18/h4-16H,3H2,1-2H3/b24-22-,26-25-

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Potential Energy
Epot(MMFF94)=181.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.595 g/mol  logS: -8.17818  SlogP: 6.56382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713565  Sterimol/B1: 2.21751  Sterimol/B2: 5.48913  Sterimol/B3: 5.82335
  Sterimol/B4: 9.15853  Sterimol/L: 16.9073 
 
 Surface and Volume Properties
  Accessible surface: 701.975  Positive charged surface: 381.03  Negative charged surface: 320.944  Volume: 414.5
  Hydrophobic surface: 590.92  Hydrophilic surface: 111.055
 
 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.