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ASINEX-ZINC00754746

 MMsINC code: MMs00157059
Type: Neutral
Formula: C22H16N2O3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)c2ccccc2C(O)=O)cc1)C
InChI:   InChI=1/C22H16N2O3S/c1-13-6-11-18-19(12-13)28-21(24-18)14-7-9-15(10-8-14)23-20(25)16-4-2-3-5-17(16)22(26)27/h2-12H,1H3,(H,23,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.447 g/mol  logS: -7.16896  SlogP: 5.22222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374868  Sterimol/B1: 3.14376  Sterimol/B2: 4.26319  Sterimol/B3: 4.44697
  Sterimol/B4: 4.46888  Sterimol/L: 21.4172 
 
 Surface and Volume Properties
  Accessible surface: 653.032  Positive charged surface: 355.112  Negative charged surface: 297.92  Volume: 355.125
  Hydrophobic surface: 516.622  Hydrophilic surface: 136.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00157060
ASINEX-ZINC00754746