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CHEMBRIDGE-ZINC01190981

 MMsINC code: MMs00684696
Type: Neutral
Formula: C21H18N4O2S
SMILES:   s1cc(nc1/C(=C/Nc1ccc(NC(=O)C)cc1)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C21H18N4O2S/c1-14(26)24-18-7-5-17(6-8-18)23-12-16(11-22)21-25-20(13-28-21)15-3-9-19(27-2)10-4-15/h3-10,12-13,23H,1-2H3,(H,24,26)/b16-12+

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Potential Energy
Epot(MMFF94)=117.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.467 g/mol  logS: -4.96523  SlogP: 4.75368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00341464  Sterimol/B1: 2.35792  Sterimol/B2: 2.76409  Sterimol/B3: 3.26666
  Sterimol/B4: 6.33182  Sterimol/L: 24.3355 
 
 Surface and Volume Properties
  Accessible surface: 683.955  Positive charged surface: 371.655  Negative charged surface: 312.301  Volume: 367.875
  Hydrophobic surface: 533.557  Hydrophilic surface: 150.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.