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ENAMINE-ZINC03417510

 MMsINC code: MMs01429808
Type: Neutral
Formula: C19H18FN3O2S
SMILES:   S(C(C(=O)c1ccc(OC)cc1)C)c1nnc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C19H18FN3O2S/c1-12(17(24)13-6-10-16(25-3)11-7-13)26-19-22-21-18(23(19)2)14-4-8-15(20)9-5-14/h4-12H,1-3H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -6.95801  SlogP: 4.3525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240637  Sterimol/B1: 2.05051  Sterimol/B2: 4.08207  Sterimol/B3: 4.75081
  Sterimol/B4: 5.4295  Sterimol/L: 20.2386 
 
 Surface and Volume Properties
  Accessible surface: 618.367  Positive charged surface: 358.726  Negative charged surface: 259.641  Volume: 338.375
  Hydrophobic surface: 500.159  Hydrophilic surface: 118.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.