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PUBCHEM-ZINC03748887

 MMsINC code: MMs03069299
Type: Neutral
Formula: C21H18N2O4S
SMILES:   S1c2nc(cn2C=C1CC(O)=O)-c1ccc(OCCOc2ccccc2)cc1
InChI:   InChI=1/C21H18N2O4S/c24-20(25)12-18-13-23-14-19(22-21(23)28-18)15-6-8-17(9-7-15)27-11-10-26-16-4-2-1-3-5-16/h1-9,13-14H,10-12H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -5.56554  SlogP: 4.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227987  Sterimol/B1: 3.03297  Sterimol/B2: 3.36537  Sterimol/B3: 3.95537
  Sterimol/B4: 4.49588  Sterimol/L: 24.2258 
 
 Surface and Volume Properties
  Accessible surface: 689.366  Positive charged surface: 388.894  Negative charged surface: 300.471  Volume: 362.25
  Hydrophobic surface: 538.568  Hydrophilic surface: 150.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03069300
PUBCHEM-ZINC03748887