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ASINEX-ZINC00780669

 MMsINC code: MMs00160503
Type: Neutral
Formula: C22H29N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ncccc1)C1CCCCC1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H29N3O5S/c1-29-20-12-11-19(14-21(20)30-2)31(27,28)25(18-9-4-3-5-10-18)16-22(26)24-15-17-8-6-7-13-23-17/h6-8,11-14,18H,3-5,9-10,15-16H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=96.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.556 g/mol  logS: -3.70559  SlogP: 3.005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822666  Sterimol/B1: 2.94619  Sterimol/B2: 5.43512  Sterimol/B3: 5.51478
  Sterimol/B4: 8.68595  Sterimol/L: 19.1112 
 
 Surface and Volume Properties
  Accessible surface: 729.368  Positive charged surface: 529.469  Negative charged surface: 199.899  Volume: 419.625
  Hydrophobic surface: 612.488  Hydrophilic surface: 116.88
 
 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.