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ASINEX-ZINC04895204

 MMsINC code: MMs00397599
Type: Neutral
Formula: C22H23N3OS
SMILES:   S(CC(=O)NCC=C)c1nc(nc2c1cc(cc2)CC)-c1cc(ccc1)C
InChI:   InChI=1/C22H23N3OS/c1-4-11-23-20(26)14-27-22-18-13-16(5-2)9-10-19(18)24-21(25-22)17-8-6-7-15(3)12-17/h4,6-10,12-13H,1,5,11,14H2,2-3H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=62.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -8.2846  SlogP: 4.56189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022285  Sterimol/B1: 2.05686  Sterimol/B2: 2.59655  Sterimol/B3: 3.81305
  Sterimol/B4: 11.0503  Sterimol/L: 17.4191 
 
 Surface and Volume Properties
  Accessible surface: 704.082  Positive charged surface: 408.795  Negative charged surface: 282.312  Volume: 374.625
  Hydrophobic surface: 513.253  Hydrophilic surface: 190.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.