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ASINEX-ZINC00850267

 MMsINC code: MMs00192111
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(\N=C\2/c3c(NC/2=O)cccc3)cc1
InChI:   InChI=1/C20H21N3O3S/c24-20-19(17-7-3-4-8-18(17)22-20)21-15-9-11-16(12-10-15)27(25,26)23-13-5-1-2-6-14-23/h3-4,7-12H,1-2,5-6,13-14H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.82883  SlogP: 3.3242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040025  Sterimol/B1: 2.45442  Sterimol/B2: 2.95478  Sterimol/B3: 4.99792
  Sterimol/B4: 5.15624  Sterimol/L: 19.5939 
 
 Surface and Volume Properties
  Accessible surface: 615.212  Positive charged surface: 377.547  Negative charged surface: 237.665  Volume: 349.25
  Hydrophobic surface: 492.632  Hydrophilic surface: 122.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.