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ASINEX-ZINC01324783

 MMsINC code: MMs00234752
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(OC)=O
InChI:   InChI=1/C20H22N2O6S/c1-27-20(24)15-4-2-5-16(12-15)22-19(23)14-7-9-18(10-8-14)29(25,26)21-13-17-6-3-11-28-17/h2,4-5,7-10,12,17,21H,3,6,11,13H2,1H3,(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -4.2696  SlogP: 2.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443371  Sterimol/B1: 3.38639  Sterimol/B2: 4.97503  Sterimol/B3: 5.34211
  Sterimol/B4: 6.16959  Sterimol/L: 21.2419 
 
 Surface and Volume Properties
  Accessible surface: 702.944  Positive charged surface: 448.32  Negative charged surface: 254.623  Volume: 374.125
  Hydrophobic surface: 533.128  Hydrophilic surface: 169.816
 
 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.