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ENAMINE-ZINC02627381

 MMsINC code: MMs01259760
Type: Neutral
Formula: C19H18FN3O3S2
SMILES:   s1c2cc(F)ccc2nc1NC(=O)C1N(S(=O)(=O)CC)Cc2c(C1)cccc2
InChI:   InChI=1/C19H18FN3O3S2/c1-2-28(25,26)23-11-13-6-4-3-5-12(13)9-16(23)18(24)22-19-21-15-8-7-14(20)10-17(15)27-19/h3-8,10,16H,2,9,11H2,1H3,(H,21,22,24)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.501 g/mol  logS: -5.33182  SlogP: 3.41687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474157  Sterimol/B1: 2.18925  Sterimol/B2: 2.88649  Sterimol/B3: 4.20962
  Sterimol/B4: 8.2582  Sterimol/L: 18.5644 
 
 Surface and Volume Properties
  Accessible surface: 617.062  Positive charged surface: 329.467  Negative charged surface: 287.595  Volume: 354.125
  Hydrophobic surface: 501.809  Hydrophilic surface: 115.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.