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ASINEX-ZINC01346218

 MMsINC code: MMs00241791
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(NC(C(=O)Nc1ccc(cc1)Cc1ccncc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O3S/c1-16-3-9-21(10-4-16)29(27,28)25-17(2)22(26)24-20-7-5-18(6-8-20)15-19-11-13-23-14-12-19/h3-14,17,25H,15H2,1-2H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.87866  SlogP: 3.28629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794983  Sterimol/B1: 2.0633  Sterimol/B2: 3.17723  Sterimol/B3: 4.61908
  Sterimol/B4: 9.90453  Sterimol/L: 16.4386 
 
 Surface and Volume Properties
  Accessible surface: 694.01  Positive charged surface: 420.713  Negative charged surface: 273.297  Volume: 387.25
  Hydrophobic surface: 552.013  Hydrophilic surface: 141.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.