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CHEMSTAR-ZINC04088657

 MMsINC code: MMs01101208
Type: Neutral
Formula: C28H22N4OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(/C/1=N\c1cc2c(nccc2)cc1)
c1cc(ccc1)C
InChI:   InChI=1/C28H22N4OS2/c1-3-31-23-11-4-5-12-24(23)34-27(31)25-26(33)32(21-10-6-8-18(2)16-21)28(35-25)30-20-13-14-22-19(17-20)9-7-15-29-22/h4-17H,3H2,1-2H3/b27-25-,30-28-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.643 g/mol  logS: -8.76672  SlogP: 7.11202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795495  Sterimol/B1: 2.26427  Sterimol/B2: 6.05645  Sterimol/B3: 6.98469
  Sterimol/B4: 7.54167  Sterimol/L: 19.1532 
 
 Surface and Volume Properties
  Accessible surface: 761.383  Positive charged surface: 422.147  Negative charged surface: 334.057  Volume: 454.5
  Hydrophobic surface: 632.063  Hydrophilic surface: 129.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.