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IBS-ZINC02281398

 MMsINC code: MMs01822982
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cc(nc1/C(=C\Nc1cc(cc(c1)C)C)/C#N)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H21N3O2S/c1-14-7-15(2)9-18(8-14)24-12-17(11-23)22-25-19(13-28-22)16-5-6-20(26-3)21(10-16)27-4/h5-10,12-13,24H,1-4H3/b17-12-

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Potential Energy
Epot(MMFF94)=123.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.754  SlogP: 5.42072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189168  Sterimol/B1: 2.83412  Sterimol/B2: 3.0552  Sterimol/B3: 5.02602
  Sterimol/B4: 8.57844  Sterimol/L: 16.8068 
 
 Surface and Volume Properties
  Accessible surface: 640.919  Positive charged surface: 371.844  Negative charged surface: 269.075  Volume: 377.625
  Hydrophobic surface: 536.645  Hydrophilic surface: 104.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.