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ENAMINE-ZINC03235979

 MMsINC code: MMs01321864
Type: Neutral
Formula: C21H18FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cc(ccc1C)C)C)-c1ccc(F)cc1
InChI:   InChI=1/C21H18FN3OS/c1-12-4-5-13(2)18(10-12)23-20(26)19-11-17-14(3)24-25(21(17)27-19)16-8-6-15(22)7-9-16/h4-11H,1-3H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -7.16939  SlogP: 5.40366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260035  Sterimol/B1: 2.18875  Sterimol/B2: 4.18975  Sterimol/B3: 4.52675
  Sterimol/B4: 6.90443  Sterimol/L: 17.8647 
 
 Surface and Volume Properties
  Accessible surface: 645.308  Positive charged surface: 329.333  Negative charged surface: 311.093  Volume: 352.25
  Hydrophobic surface: 602.664  Hydrophilic surface: 42.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.