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ENAMINE-ZINC04516324

 MMsINC code: MMs01545216
Type: Neutral
Formula: C19H21FN4O2S
SMILES:   S(C(C(=O)NC(C)c1ccc(F)cc1)C)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C19H21FN4O2S/c1-4-24-17(16-6-5-11-26-16)22-23-19(24)27-13(3)18(25)21-12(2)14-7-9-15(20)10-8-14/h5-13H,4H2,1-3H3,(H,21,25)/t12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -6.97072  SlogP: 4.417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703396  Sterimol/B1: 2.49549  Sterimol/B2: 3.02569  Sterimol/B3: 5.58687
  Sterimol/B4: 6.84909  Sterimol/L: 19.6146 
 
 Surface and Volume Properties
  Accessible surface: 659.097  Positive charged surface: 357.044  Negative charged surface: 302.053  Volume: 359
  Hydrophobic surface: 512.683  Hydrophilic surface: 146.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.