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ASINEX-ZINC04935543

 MMsINC code: MMs00405460
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(NCc1ccncc1)c1ccc(OC(C(=O)NC2CCCCC2)C)cc1
InChI:   InChI=1/C21H27N3O4S/c1-16(21(25)24-18-5-3-2-4-6-18)28-19-7-9-20(10-8-19)29(26,27)23-15-17-11-13-22-14-12-17/h7-14,16,18,23H,2-6,15H2,1H3,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.75392  SlogP: 3.0427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380288  Sterimol/B1: 2.06602  Sterimol/B2: 3.04613  Sterimol/B3: 4.73234
  Sterimol/B4: 8.8683  Sterimol/L: 21.0494 
 
 Surface and Volume Properties
  Accessible surface: 715.314  Positive charged surface: 476.957  Negative charged surface: 238.357  Volume: 392
  Hydrophobic surface: 556.105  Hydrophilic surface: 159.209
 
 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.