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ASINEX-ZINC00675543

 MMsINC code: MMs00148016
Type: Neutral
Formula: C25H24N2O7S2
SMILES:   S(=O)(=O)(Nc1cc2c(n(S(=O)(=O)c3ccc(OC)cc3)c(C)c2C(=O)C)cc1)c
1ccc(OC)cc1
InChI:   InChI=1/C25H24N2O7S2/c1-16-25(17(2)28)23-15-18(26-35(29,30)21-10-6-19(33-3)7-11-21)5-14-24(23)27(16)36(31,32)22-12-8-20(34-4)9-13-22/h5-15,26H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.606 g/mol  logS: -6.004  SlogP: 4.20732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29403  Sterimol/B1: 3.41433  Sterimol/B2: 4.10765  Sterimol/B3: 7.22333
  Sterimol/B4: 9.84234  Sterimol/L: 14.9014 
 
 Surface and Volume Properties
  Accessible surface: 759.937  Positive charged surface: 436.746  Negative charged surface: 320.784  Volume: 454.75
  Hydrophobic surface: 577.281  Hydrophilic surface: 182.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.