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ENAMINE-ZINC04947174

 MMsINC code: MMs01568289
Type: Neutral
Formula: C20H19FN4OS
SMILES:   S(C(C(=O)N1CCc2c1cccc2)C)c1nnc(n1C)-c1ccccc1F
InChI:   InChI=1/C20H19FN4OS/c1-13(19(26)25-12-11-14-7-3-6-10-17(14)25)27-20-23-22-18(24(20)2)15-8-4-5-9-16(15)21/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=86.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -6.88269  SlogP: 4.05027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341763  Sterimol/B1: 2.34435  Sterimol/B2: 3.43271  Sterimol/B3: 5.03824
  Sterimol/B4: 5.07635  Sterimol/L: 20.6453 
 
 Surface and Volume Properties
  Accessible surface: 628.235  Positive charged surface: 363.603  Negative charged surface: 264.633  Volume: 351.75
  Hydrophobic surface: 526.521  Hydrophilic surface: 101.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.