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ASINEX-ZINC04987424

 MMsINC code: MMs00423804
Type: Neutral
Formula: C22H23NO4S
SMILES:   s1cccc1C1C2=C(NC(=O)C1)CC(CC2=O)c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C22H23NO4S/c1-3-27-18-7-6-13(11-19(18)26-2)14-9-16-22(17(24)10-14)15(12-21(25)23-16)20-5-4-8-28-20/h4-8,11,14-15H,3,9-10,12H2,1-2H3,(H,23,25)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -4.26136  SlogP: 4.1597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0712282  Sterimol/B1: 3.8157  Sterimol/B2: 4.45959  Sterimol/B3: 4.57449
  Sterimol/B4: 6.77903  Sterimol/L: 17.9939 
 
 Surface and Volume Properties
  Accessible surface: 656.438  Positive charged surface: 423.081  Negative charged surface: 233.357  Volume: 369.75
  Hydrophobic surface: 527.123  Hydrophilic surface: 129.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.