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IBS-ZINC01247857

MMsINC code: MMs01763847

Type: Neutral
Formula: C21H17N3O3S
SMILES:   s1cc(nc1/C(=C\Nc1cc2OCCOc2cc1)/C#N)-c1cc(OC)ccc1
InChI:   InChI=1/C21H17N3O3S/c1-25-17-4-2-3-14(9-17)18-13-28-21(24-18)15(11-22)12-23-16-5-6-19-20(10-16)27-8-7-26-19/h2-6,9-10,12-13,23H,7-8H2,1H3/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -5.00538  SlogP: 4.56648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00397613  Sterimol/B1: 2.78111  Sterimol/B2: 2.83366  Sterimol/B3: 3.04392
  Sterimol/B4: 6.90384  Sterimol/L: 21.4419 
 
 Surface and Volume Properties
  Accessible surface: 672.487  Positive charged surface: 403.772  Negative charged surface: 268.715  Volume: 359.375
  Hydrophobic surface: 550.102  Hydrophilic surface: 122.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.