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ASINEX-ZINC00846451

 MMsINC code: MMs00190287
Type: Tautomer
Formula: C19H14N2O3S
SMILES:   s1c2c(nc1N1C(\C(=C(\O)/C)\C(=O)C1=O)c1ccccc1)cccc2
InChI:   InChI=1/C19H14N2O3S/c1-11(22)15-16(12-7-3-2-4-8-12)21(18(24)17(15)23)19-20-13-9-5-6-10-14(13)25-19/h2-10,16,22H,1H3/b15-11+/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.398 g/mol  logS: -5.21277  SlogP: 3.8808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0942815  Sterimol/B1: 3.13554  Sterimol/B2: 3.20552  Sterimol/B3: 4.61239
  Sterimol/B4: 7.68646  Sterimol/L: 15.3405 
 
 Surface and Volume Properties
  Accessible surface: 549.709  Positive charged surface: 280.255  Negative charged surface: 269.454  Volume: 312.375
  Hydrophobic surface: 431.675  Hydrophilic surface: 118.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00190284
ASINEX-ZINC00846451