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ASINEX-ZINC00708392

 MMsINC code: MMs00150781
Type: Neutral
Formula: C23H22N2O5S
SMILES:   S(CC(OCc1ccccc1)=O)C=1NC(=O)CC(C=1C#N)c1cc(OCC)c(O)cc1
InChI:   InChI=1/C23H22N2O5S/c1-2-29-20-10-16(8-9-19(20)26)17-11-21(27)25-23(18(17)12-24)31-14-22(28)30-13-15-6-4-3-5-7-15/h3-10,17,26H,2,11,13-14H2,1H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -5.69568  SlogP: 3.87258  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0481199  Sterimol/B1: 3.95865  Sterimol/B2: 4.80541  Sterimol/B3: 5.03527
  Sterimol/B4: 5.84906  Sterimol/L: 22.3894 
 
 Surface and Volume Properties
  Accessible surface: 746.756  Positive charged surface: 433.167  Negative charged surface: 313.589  Volume: 401
  Hydrophobic surface: 481.264  Hydrophilic surface: 265.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.