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ASINEX-ZINC00636996

 MMsINC code: MMs00144242
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C20H21N3O3S2/c1-20(2,3)15-6-4-14(5-7-15)18(24)22-16-8-10-17(11-9-16)28(25,26)23-19-21-12-13-27-19/h4-13H,1-3H3,(H,21,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=89.1641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -6.50766  SlogP: 4.4937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322624  Sterimol/B1: 2.64417  Sterimol/B2: 4.65923  Sterimol/B3: 4.77898
  Sterimol/B4: 5.65375  Sterimol/L: 19.1123 
 
 Surface and Volume Properties
  Accessible surface: 654.232  Positive charged surface: 363.428  Negative charged surface: 290.805  Volume: 370.25
  Hydrophobic surface: 453.914  Hydrophilic surface: 200.318
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.