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ASINEX-ZINC00785327

 MMsINC code: MMs00163540
Type: Neutral
Formula: C22H23N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccccc1OC)c1ccc(OC)cc1
InChI:   InChI=1/C22H23N3O5S/c1-29-18-10-12-19(13-11-18)31(27,28)25(20-8-3-4-9-21(20)30-2)16-22(26)24-15-17-7-5-6-14-23-17/h3-14H,15-16H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=114.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -4.05831  SlogP: 2.8769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905258  Sterimol/B1: 2.07636  Sterimol/B2: 3.55551  Sterimol/B3: 5.34723
  Sterimol/B4: 11.2908  Sterimol/L: 17.8095 
 
 Surface and Volume Properties
  Accessible surface: 693.719  Positive charged surface: 460.228  Negative charged surface: 233.491  Volume: 400.875
  Hydrophobic surface: 582.371  Hydrophilic surface: 111.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.