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ASINEX-ZINC00656302

 MMsINC code: MMs00146205
Type: Neutral
Formula: C22H27N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCN(CC1)C(OCC)=O)c1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C22H27N3O6S/c1-3-31-22(27)24-14-12-23(13-15-24)21(26)17-25(18-8-7-9-19(16-18)30-2)32(28,29)20-10-5-4-6-11-20/h4-11,16H,3,12-15,17H2,1-2H3

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Potential Energy
Epot(MMFF94)=95.5759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.539 g/mol  logS: -3.85871  SlogP: 2.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974323  Sterimol/B1: 4.40868  Sterimol/B2: 4.57238  Sterimol/B3: 4.73137
  Sterimol/B4: 8.31625  Sterimol/L: 19.486 
 
 Surface and Volume Properties
  Accessible surface: 716.061  Positive charged surface: 493.194  Negative charged surface: 222.867  Volume: 421.75
  Hydrophobic surface: 579.819  Hydrophilic surface: 136.242
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.