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PUBCHEM-ZINC06615453

 MMsINC code: MMs03820669
Type: Neutral
Formula: C18H20FN3O3S
SMILES:   s1cccc1C(=O)NC(C(=O)N1CCN(CC1)c1ccc(F)cc1)CO
InChI:   InChI=1/C18H20FN3O3S/c19-13-3-5-14(6-4-13)21-7-9-22(10-8-21)18(25)15(12-23)20-17(24)16-2-1-11-26-16/h1-6,11,15,23H,7-10,12H2,(H,20,24)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.44 g/mol  logS: -3.36729  SlogP: 1.3267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506054  Sterimol/B1: 3.50397  Sterimol/B2: 3.5425  Sterimol/B3: 4.58235
  Sterimol/B4: 4.80235  Sterimol/L: 19.9726 
 
 Surface and Volume Properties
  Accessible surface: 617.018  Positive charged surface: 350.517  Negative charged surface: 266.501  Volume: 339.625
  Hydrophobic surface: 495.857  Hydrophilic surface: 121.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.