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ASINEX-ZINC00918319

 MMsINC code: MMs00219811
Type: Neutral
Formula: C22H24N2O7S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCO)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C22H24N2O7S/c1-3-31-22(27)15-4-7-19(8-5-15)32(28,29)24(10-11-25)14-17-12-16-13-18(30-2)6-9-20(16)23-21(17)26/h4-9,12-13,25H,3,10-11,14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.507 g/mol  logS: -4.48946  SlogP: 1.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146336  Sterimol/B1: 2.70634  Sterimol/B2: 3.66309  Sterimol/B3: 5.95423
  Sterimol/B4: 9.4093  Sterimol/L: 16.706 
 
 Surface and Volume Properties
  Accessible surface: 702.308  Positive charged surface: 482  Negative charged surface: 220.308  Volume: 409.375
  Hydrophobic surface: 497.146  Hydrophilic surface: 205.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.