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ASINEX-ZINC00846441

 MMsINC code: MMs00190268
Type: Neutral
Formula: C24H16N2O4S
SMILES:   s1c2c(nc1N1C(C(C(=O)c3ccccc3)C(=O)C1=O)c1ccc(O)cc1)cccc2
InChI:   InChI=1/C24H16N2O4S/c27-16-12-10-14(11-13-16)20-19(21(28)15-6-2-1-3-7-15)22(29)23(30)26(20)24-25-17-8-4-5-9-18(17)31-24/h1-13,19-20,27H/t19-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.468 g/mol  logS: -6.5097  SlogP: 4.2535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931563  Sterimol/B1: 3.43088  Sterimol/B2: 3.55551  Sterimol/B3: 4.10728
  Sterimol/B4: 7.9113  Sterimol/L: 18.5218 
 
 Surface and Volume Properties
  Accessible surface: 657.755  Positive charged surface: 328.816  Negative charged surface: 328.938  Volume: 380.75
  Hydrophobic surface: 491.265  Hydrophilic surface: 166.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00190269
ASINEX-ZINC00846441


MMs00190270
ASINEX-ZINC00846441


MMs00190271
ASINEX-ZINC00846441