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COMGENEX-ZINC04381234

 MMsINC code: MMs01135486
Type: Tautomer
Formula: C18H18N2O3S2
SMILES:   s1cccc1Cn1c(cnc1SCc1cc(ccc1)C(OC)=O)CO
InChI:   InChI=1/C18H18N2O3S2/c1-23-17(22)14-5-2-4-13(8-14)12-25-18-19-9-15(11-21)20(18)10-16-6-3-7-24-16/h2-9,21H,10-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -5.15439  SlogP: 4.3633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594669  Sterimol/B1: 2.97182  Sterimol/B2: 4.4123  Sterimol/B3: 4.46377
  Sterimol/B4: 6.73116  Sterimol/L: 18.0393 
 
 Surface and Volume Properties
  Accessible surface: 637.026  Positive charged surface: 408.752  Negative charged surface: 228.274  Volume: 343.625
  Hydrophobic surface: 487.164  Hydrophilic surface: 149.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01135485
COMGENEX-ZINC04381234