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IBS-ZINC06660511

 MMsINC code: MMs01960900
Type: Neutral
Formula: C21H20N2O5S
SMILES:   S1\C(=C/c2ccccc2OC)\C(=O)N(CC(=O)NCCc2ccc(O)cc2)C1=O
InChI:   InChI=1/C21H20N2O5S/c1-28-17-5-3-2-4-15(17)12-18-20(26)23(21(27)29-18)13-19(25)22-11-10-14-6-8-16(24)9-7-14/h2-9,12,24H,10-11,13H2,1H3,(H,22,25)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -4.67504  SlogP: 2.79597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389559  Sterimol/B1: 2.3545  Sterimol/B2: 3.28057  Sterimol/B3: 4.40244
  Sterimol/B4: 8.541  Sterimol/L: 21.315 
 
 Surface and Volume Properties
  Accessible surface: 692.725  Positive charged surface: 423.083  Negative charged surface: 269.642  Volume: 374.25
  Hydrophobic surface: 482.351  Hydrophilic surface: 210.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.