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IBS-ZINC02113752

 MMsINC code: MMs01788218
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C21H22N2O5S/c1-26-13-6-4-12(5-7-13)10-22-19(24)15-11-29-21-14-8-9-16(27-2)18(28-3)17(14)20(25)23(15)21/h4-9,15,21H,10-11H2,1-3H3,(H,22,24)/t15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.66048  SlogP: 2.9605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296949  Sterimol/B1: 3.29781  Sterimol/B2: 3.75543  Sterimol/B3: 4.37767
  Sterimol/B4: 6.02348  Sterimol/L: 22.4007 
 
 Surface and Volume Properties
  Accessible surface: 691.18  Positive charged surface: 491.287  Negative charged surface: 199.893  Volume: 378
  Hydrophobic surface: 553.371  Hydrophilic surface: 137.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.