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ASINEX-ZINC00879177

 MMsINC code: MMs00205079
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1cc2c(nc1)cccc2
InChI:   InChI=1/C21H21N3O3S/c25-21(23-18-14-17-6-2-3-7-20(17)22-15-18)16-8-10-19(11-9-16)28(26,27)24-12-4-1-5-13-24/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=85.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.61112  SlogP: 3.6617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306693  Sterimol/B1: 2.83575  Sterimol/B2: 3.43505  Sterimol/B3: 4.58776
  Sterimol/B4: 5.60525  Sterimol/L: 21.0071 
 
 Surface and Volume Properties
  Accessible surface: 641.536  Positive charged surface: 393.695  Negative charged surface: 243.111  Volume: 364.875
  Hydrophobic surface: 530.098  Hydrophilic surface: 111.438
 
 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.