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ASINEX-ZINC05021958

 MMsINC code: MMs00438027
Type: Neutral
Formula: C22H18N2OS2
SMILES:   s1cccc1\C=C\1/S\C(=N\c2ccccc2)\N(CCc2ccccc2)C/1=O
InChI:   InChI=1/C22H18N2OS2/c25-21-20(16-19-12-7-15-26-19)27-22(23-18-10-5-2-6-11-18)24(21)14-13-17-8-3-1-4-9-17/h1-12,15-16H,13-14H2/b20-16+,23-22+

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Potential Energy
Epot(MMFF94)=115.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -6.53934  SlogP: 5.59477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101675  Sterimol/B1: 2.61585  Sterimol/B2: 3.27559  Sterimol/B3: 4.63734
  Sterimol/B4: 8.65315  Sterimol/L: 14.8614 
 
 Surface and Volume Properties
  Accessible surface: 614.86  Positive charged surface: 309.329  Negative charged surface: 305.531  Volume: 365.5
  Hydrophobic surface: 541.191  Hydrophilic surface: 73.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.