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IBS-ZINC02291955

 MMsINC code: MMs01825262
Type: Neutral
Formula: C19H14N4O4S2
SMILES:   s1cc(nc1/C(=C\Nc1ccc(S(=O)(=O)N)cc1)/C#N)-c1cc2OCOc2cc1
InChI:   InChI=1/C19H14N4O4S2/c20-8-13(9-22-14-2-4-15(5-3-14)29(21,24)25)19-23-16(10-28-19)12-1-6-17-18(7-12)27-11-26-17/h1-7,9-10,22H,11H2,(H2,21,24,25)/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.477 g/mol  logS: -4.88711  SlogP: 3.16278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232127  Sterimol/B1: 2.8343  Sterimol/B2: 3.28309  Sterimol/B3: 6.14431
  Sterimol/B4: 8.85323  Sterimol/L: 16.1391 
 
 Surface and Volume Properties
  Accessible surface: 639.482  Positive charged surface: 302.91  Negative charged surface: 336.572  Volume: 357
  Hydrophobic surface: 367.399  Hydrophilic surface: 272.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01825263
IBS-ZINC02291955