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ASINEX-ZINC00834451

 MMsINC code: MMs00186304
Type: Neutral
Formula: C26H26N2O4S2
SMILES:   S(=O)(=O)(Nc1c2c(cccc2)c(NS(=O)(=O)c2ccc(cc2C)C)cc1)c1ccc(cc
1C)C
InChI:   InChI=1/C26H26N2O4S2/c1-17-9-13-25(19(3)15-17)33(29,30)27-23-11-12-24(22-8-6-5-7-21(22)23)28-34(31,32)26-14-10-18(2)16-20(26)4/h5-16,27-28H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.636 g/mol  logS: -7.85522  SlogP: 5.67508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19191  Sterimol/B1: 3.08284  Sterimol/B2: 4.06572  Sterimol/B3: 6.78074
  Sterimol/B4: 7.60808  Sterimol/L: 17.7328 
 
 Surface and Volume Properties
  Accessible surface: 718.078  Positive charged surface: 378.945  Negative charged surface: 331.447  Volume: 445.5
  Hydrophobic surface: 581.115  Hydrophilic surface: 136.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.