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IBS-ZINC02115927

 MMsINC code: MMs01788712
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCc1cc(OC)ccc1
InChI:   InChI=1/C21H22N2O5S/c1-26-13-6-4-5-12(9-13)10-22-19(24)15-11-29-21-14-7-8-16(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)=125.877 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: 0.0296915  Sterimol/B1: 2.95166  Sterimol/B2: 3.43062  Sterimol/B3: 4.18033
  Sterimol/B4: 6.76788  Sterimol/L: 21.4718 
 
 Surface and Volume Properties
  Accessible surface: 688.396  Positive charged surface: 488.908  Negative charged surface: 199.487  Volume: 376.5
  Hydrophobic surface: 551.511  Hydrophilic surface: 136.885
 
 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.