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IFLAB-ZINC04059553

 MMsINC code: MMs02010126
Type: Neutral
Formula: C21H20N2O5S
SMILES:   s1c2nc(cc(c2c(NC(=O)C2Oc3c(OC2)cccc3)c1C(OCC)=O)C)C
InChI:   InChI=1/C21H20N2O5S/c1-4-26-21(25)18-17(16-11(2)9-12(3)22-20(16)29-18)23-19(24)15-10-27-13-7-5-6-8-14(13)28-15/h5-9,15H,4,10H2,1-3H3,(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -6.28687  SlogP: 3.86834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633537  Sterimol/B1: 2.57352  Sterimol/B2: 3.87198  Sterimol/B3: 3.9431
  Sterimol/B4: 12.2035  Sterimol/L: 17.1341 
 
 Surface and Volume Properties
  Accessible surface: 662.429  Positive charged surface: 400.719  Negative charged surface: 258.262  Volume: 365.625
  Hydrophobic surface: 542.396  Hydrophilic surface: 120.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.