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ASINEX-ZINC00834467

 MMsINC code: MMs00186308
Type: Neutral
Formula: C30H20N2O4S2
SMILES:   S(=O)(=O)(\N=C\1/C=C\C(=N/S(=O)(=O)c2cc3c(cc2)cccc3)\c2c/1cc
cc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C30H20N2O4S2/c33-37(34,25-15-13-21-7-1-3-9-23(21)19-25)31-29-17-18-30(28-12-6-5-11-27(28)29)32-38(35,36)26-16-14-22-8-2-4-10-24(22)20-26/h1-20H/b31-29-,32-30+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.632 g/mol  logS: -10.6886  SlogP: 5.9188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517226  Sterimol/B1: 3.50585  Sterimol/B2: 4.82153  Sterimol/B3: 5.42895
  Sterimol/B4: 7.41949  Sterimol/L: 22.3273 
 
 Surface and Volume Properties
  Accessible surface: 803.332  Positive charged surface: 358.683  Negative charged surface: 422.439  Volume: 471.25
  Hydrophobic surface: 691.328  Hydrophilic surface: 112.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.