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ENAMINE-ZINC03195895

 MMsINC code: MMs01302886
Type: Neutral
Formula: C20H16N4OS
SMILES:   s1cccc1-c1nn(cc1C(=O)Nc1ncc(cc1)C)-c1ccccc1
InChI:   InChI=1/C20H16N4OS/c1-14-9-10-18(21-12-14)22-20(25)16-13-24(15-6-3-2-4-7-15)23-19(16)17-8-5-11-26-17/h2-13H,1H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.441 g/mol  logS: -4.7401  SlogP: 4.55652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00662879  Sterimol/B1: 2.58149  Sterimol/B2: 3.06006  Sterimol/B3: 4.60927
  Sterimol/B4: 8.72496  Sterimol/L: 17.8098 
 
 Surface and Volume Properties
  Accessible surface: 627.723  Positive charged surface: 336.529  Negative charged surface: 291.194  Volume: 338.5
  Hydrophobic surface: 555.837  Hydrophilic surface: 71.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.