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CHEMSTAR-ZINC04556451

 MMsINC code: MMs01119633
Type: Neutral
Formula: C22H19NO5S
SMILES:   S1CC(NC1c1cc(OC)c(OC(=O)c2c3c(ccc2)cccc3)cc1)C(O)=O
InChI:   InChI=1/C22H19NO5S/c1-27-19-11-14(20-23-17(12-29-20)21(24)25)9-10-18(19)28-22(26)16-8-4-6-13-5-2-3-7-15(13)16/h2-11,17,20,23H,12H2,1H3,(H,24,25)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.462 g/mol  logS: -6.18499  SlogP: 3.9513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794969  Sterimol/B1: 2.16042  Sterimol/B2: 2.55239  Sterimol/B3: 6.142
  Sterimol/B4: 7.99985  Sterimol/L: 18.8503 
 
 Surface and Volume Properties
  Accessible surface: 673.258  Positive charged surface: 392.757  Negative charged surface: 269.436  Volume: 366.625
  Hydrophobic surface: 499.068  Hydrophilic surface: 174.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01119634
CHEMSTAR-ZINC04556451