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ASINEX-ZINC01355072

 MMsINC code: MMs00243962
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nc2c(cc1C#N)cc1OCCOc1c2
InChI:   InChI=1/C21H23N3O3S/c1-13-4-2-3-5-16(13)23-20(25)12-28-21-15(11-22)8-14-9-18-19(10-17(14)24-21)27-7-6-26-18/h8-10,13,16H,2-7,12H2,1H3,(H,23,25)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.75209  SlogP: 3.66468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372285  Sterimol/B1: 2.17571  Sterimol/B2: 3.81485  Sterimol/B3: 5.7238
  Sterimol/B4: 9.14959  Sterimol/L: 19.8171 
 
 Surface and Volume Properties
  Accessible surface: 681.106  Positive charged surface: 464.431  Negative charged surface: 210.998  Volume: 371.75
  Hydrophobic surface: 486.373  Hydrophilic surface: 194.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.