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ASINEX-ZINC00784370

 MMsINC code: MMs00163027
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(N(C(C(=O)NCc1cccnc1)C)c1ccc(Oc2ccccc2)cc1)C
InChI:   InChI=1/C22H23N3O4S/c1-17(22(26)24-16-18-7-6-14-23-15-18)25(30(2,27)28)19-10-12-21(13-11-19)29-20-8-4-3-5-9-20/h3-15,17H,16H2,1-2H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.09069  SlogP: 3.6112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126361  Sterimol/B1: 2.5717  Sterimol/B2: 4.06372  Sterimol/B3: 7.09198
  Sterimol/B4: 7.73726  Sterimol/L: 19.2453 
 
 Surface and Volume Properties
  Accessible surface: 695.837  Positive charged surface: 418.586  Negative charged surface: 277.251  Volume: 396.5
  Hydrophobic surface: 575.38  Hydrophilic surface: 120.457
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.