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ENAMINE-ZINC05070227

 MMsINC code: MMs01582352
Type: Neutral
Formula: C23H18N3O3S+
SMILES:   s1cccc1C(Oc1ccc(cc1OC)\C=C(\C#N)/c1[nH+]c2c(n1C)cccc2)=O
InChI:   InChI=1/C23H17N3O3S/c1-26-18-7-4-3-6-17(18)25-22(26)16(14-24)12-15-9-10-19(20(13-15)28-2)29-23(27)21-8-5-11-30-21/h3-13H,1-2H3/p+1/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -6.11137  SlogP: 4.70508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050101  Sterimol/B1: 2.13663  Sterimol/B2: 3.76946  Sterimol/B3: 4.37153
  Sterimol/B4: 6.81453  Sterimol/L: 21.9495 
 
 Surface and Volume Properties
  Accessible surface: 709.54  Positive charged surface: 416.202  Negative charged surface: 293.338  Volume: 390.75
  Hydrophobic surface: 563.141  Hydrophilic surface: 146.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01582353
ENAMINE-ZINC05070227