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ASINEX-ZINC04151305

MMsINC code: MMs00311068

Type: Neutral
Formula: C20H20N2O5S
SMILES:   S1C(Nc2ccc(OCC)cc2)C(=O)N(Cc2cc(ccc2)C(OC)=O)C1=O
InChI:   InChI=1/C20H20N2O5S/c1-3-27-16-9-7-15(8-10-16)21-17-18(23)22(20(25)28-17)12-13-5-4-6-14(11-13)19(24)26-2/h4-11,17,21H,3,12H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -5.23986  SlogP: 3.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421318  Sterimol/B1: 3.38283  Sterimol/B2: 4.47808  Sterimol/B3: 4.81281
  Sterimol/B4: 4.94315  Sterimol/L: 21.7964 
 
 Surface and Volume Properties
  Accessible surface: 674.269  Positive charged surface: 425.291  Negative charged surface: 248.979  Volume: 365.25
  Hydrophobic surface: 481.57  Hydrophilic surface: 192.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.