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ASINEX-ZINC04414055

 MMsINC code: MMs00334615
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(NCc1ncccc1)c1ccc(OC(C(=O)NC2CCCCC2)C)cc1
InChI:   InChI=1/C21H27N3O4S/c1-16(21(25)24-17-7-3-2-4-8-17)28-19-10-12-20(13-11-19)29(26,27)23-15-18-9-5-6-14-22-18/h5-6,9-14,16-17,23H,2-4,7-8,15H2,1H3,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.90684  SlogP: 3.0427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371632  Sterimol/B1: 2.06562  Sterimol/B2: 2.99226  Sterimol/B3: 4.76909
  Sterimol/B4: 8.75739  Sterimol/L: 21.045 
 
 Surface and Volume Properties
  Accessible surface: 721.432  Positive charged surface: 460.247  Negative charged surface: 261.186  Volume: 390.125
  Hydrophobic surface: 563.935  Hydrophilic surface: 157.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.