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ENAMINE-ZINC05859840

 MMsINC code: MMs01642826
Type: Neutral
Formula: C18H18FN3OS
SMILES:   S(Cc1cc(F)c(OC)cc1)c1nnc(n1C)-c1ccccc1C
InChI:   InChI=1/C18H18FN3OS/c1-12-6-4-5-7-14(12)17-20-21-18(22(17)2)24-11-13-8-9-16(23-3)15(19)10-13/h4-10H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.426 g/mol  logS: -6.77337  SlogP: 4.85612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382342  Sterimol/B1: 2.15319  Sterimol/B2: 3.52033  Sterimol/B3: 3.84629
  Sterimol/B4: 6.39663  Sterimol/L: 20.1707 
 
 Surface and Volume Properties
  Accessible surface: 602.753  Positive charged surface: 376.483  Negative charged surface: 226.27  Volume: 321.125
  Hydrophobic surface: 526.617  Hydrophilic surface: 76.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.