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ASINEX-ZINC01330283

 MMsINC code: MMs00237166
Type: Neutral
Formula: C19H21N3O4S2
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)n2c3c(nc2)cccc3)cc1
InChI:   InChI=1/C19H21N3O4S2/c23-27(24,21-13-5-1-2-6-14-21)16-9-11-17(12-10-16)28(25,26)22-15-20-18-7-3-4-8-19(18)22/h3-4,7-12,15H,1-2,5-6,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.526 g/mol  logS: -4.61502  SlogP: 2.838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564096  Sterimol/B1: 2.62764  Sterimol/B2: 3.23032  Sterimol/B3: 5.40178
  Sterimol/B4: 7.13388  Sterimol/L: 17.6577 
 
 Surface and Volume Properties
  Accessible surface: 619.312  Positive charged surface: 346.424  Negative charged surface: 272.889  Volume: 362.875
  Hydrophobic surface: 485.033  Hydrophilic surface: 134.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.