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IBS-ZINC06764296

 MMsINC code: MMs01971645
Type: Neutral
Formula: C21H22N2O4S
SMILES:   s1c(nc(C)c1C(=O)NCc1cc(OC)c(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N2O4S/c1-13-19(28-21(23-13)15-6-8-16(25-2)9-7-15)20(24)22-12-14-5-10-17(26-3)18(11-14)27-4/h5-11H,12H2,1-4H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.47165  SlogP: 4.34072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797582  Sterimol/B1: 1.969  Sterimol/B2: 3.65751  Sterimol/B3: 5.90665
  Sterimol/B4: 10.0803  Sterimol/L: 18.5092 
 
 Surface and Volume Properties
  Accessible surface: 705.606  Positive charged surface: 498.033  Negative charged surface: 207.573  Volume: 374
  Hydrophobic surface: 621.654  Hydrophilic surface: 83.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.