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ENAMINE-ZINC05556634

 MMsINC code: MMs01621230
Type: Neutral
Formula: C18H18FN3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCC(C)C)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C18H18FN3O2S/c1-11(2)7-20-15(23)8-22-10-21-17-16(18(22)24)14(9-25-17)12-3-5-13(19)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.425 g/mol  logS: -5.57143  SlogP: 3.442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788326  Sterimol/B1: 2.38844  Sterimol/B2: 4.9358  Sterimol/B3: 5.25763
  Sterimol/B4: 6.43408  Sterimol/L: 15.8703 
 
 Surface and Volume Properties
  Accessible surface: 608.827  Positive charged surface: 350.488  Negative charged surface: 258.339  Volume: 326.375
  Hydrophobic surface: 473.404  Hydrophilic surface: 135.423
 
 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.