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PHARMEK-ZINC01899284

 MMsINC code: MMs02624121
Type: Neutral
Formula: C30H24N4O4S2
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccccc2)c1NS(=O)(=O)c1ccccc1)cccc3
)c1ccc(cc1)C
InChI:   InChI=1/C30H24N4O4S2/c1-21-16-18-23(19-17-21)39(35,36)28-27-29(32-26-15-9-8-14-25(26)31-27)34(20-22-10-4-2-5-11-22)30(28)33-40(37,38)24-12-6-3-7-13-24/h2-19,33H,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.678 g/mol  logS: -8.72588  SlogP: 5.84122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212719  Sterimol/B1: 4.57814  Sterimol/B2: 4.7916  Sterimol/B3: 6.03856
  Sterimol/B4: 10.0112  Sterimol/L: 17.2841 
 
 Surface and Volume Properties
  Accessible surface: 774.66  Positive charged surface: 404.164  Negative charged surface: 370.496  Volume: 499.5
  Hydrophobic surface: 650.704  Hydrophilic surface: 123.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.