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VITASM-ZINC04711783

 MMsINC code: MMs03959942
Type: Neutral
Formula: C20H14N2O3S
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(O)=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H14N2O3S/c23-18-10-15(7-8-16(18)19(24)25)21-20-22-17(11-26-20)14-6-5-12-3-1-2-4-13(12)9-14/h1-11,23H,(H,21,22)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.409 g/mol  logS: -6.35708  SlogP: 5.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014079  Sterimol/B1: 2.98382  Sterimol/B2: 3.16908  Sterimol/B3: 3.57211
  Sterimol/B4: 4.98903  Sterimol/L: 20.4488 
 
 Surface and Volume Properties
  Accessible surface: 601.92  Positive charged surface: 310.338  Negative charged surface: 280.768  Volume: 323.875
  Hydrophobic surface: 428.63  Hydrophilic surface: 173.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03959943
VITASM-ZINC04711783