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ASINEX-ZINC00873691

 MMsINC code: MMs00202868
Type: Neutral
Formula: C26H25N3O3S2
SMILES:   S(C(C(=O)Nc1ccc(cc1)C)C)c1ncc(n1S(=O)(=O)c1ccc(cc1)C)-c1cccc
c1
InChI:   InChI=1/C26H25N3O3S2/c1-18-9-13-22(14-10-18)28-25(30)20(3)33-26-27-17-24(21-7-5-4-6-8-21)29(26)34(31,32)23-15-11-19(2)12-16-23/h4-17,20H,1-3H3,(H,28,30)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=159.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.636 g/mol  logS: -9.21986  SlogP: 5.52324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418475  Sterimol/B1: 3.97791  Sterimol/B2: 4.49847  Sterimol/B3: 6.18723
  Sterimol/B4: 7.09467  Sterimol/L: 21.4053 
 
 Surface and Volume Properties
  Accessible surface: 773.874  Positive charged surface: 427.432  Negative charged surface: 346.441  Volume: 452.75
  Hydrophobic surface: 648.818  Hydrophilic surface: 125.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.