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ASINEX-ZINC00873696

 MMsINC code: MMs00202869
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-/m0/s1

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Potential Energy
Epot(MMFF94)=158.912 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: 0.0502707  Sterimol/B1: 3.37469  Sterimol/B2: 5.14645  Sterimol/B3: 6.64299
  Sterimol/B4: 7.04332  Sterimol/L: 21.1604 
 
 Surface and Volume Properties
  Accessible surface: 764.721  Positive charged surface: 425.291  Negative charged surface: 339.429  Volume: 450.625
  Hydrophobic surface: 640.341  Hydrophilic surface: 124.38
 
 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.