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PUBCHEM-ZINC01021799

 MMsINC code: MMs02759157
Type: Neutral
Formula: C20H18N4OS
SMILES:   s1nc2c(C=3C(CCCC=3)C(c3ccccc3OC)C2(C#N)C#N)c1N
InChI:   InChI=1/C20H18N4OS/c1-25-15-9-5-4-8-14(15)17-13-7-3-2-6-12(13)16-18(24-26-19(16)23)20(17,10-21)11-22/h4-6,8-9,13,17H,2-3,7,23H2,1H3/t13-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -4.64698  SlogP: 3.99977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250082  Sterimol/B1: 2.43463  Sterimol/B2: 3.97694  Sterimol/B3: 6.34411
  Sterimol/B4: 6.94698  Sterimol/L: 13.8162 
 
 Surface and Volume Properties
  Accessible surface: 555.231  Positive charged surface: 364.453  Negative charged surface: 190.778  Volume: 331.5
  Hydrophobic surface: 381.723  Hydrophilic surface: 173.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.