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COMGENEX-ZINC06736418

 MMsINC code: MMs01198312
Type: Neutral
Formula: C19H27FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C(C)C)C(=O)NC(C(C)C)C
InChI:   InChI=1/C19H27FN2O2S/c1-11(2)13(5)21-17(23)16-10-25-19(12(3)4)22(16)18(24)14-6-8-15(20)9-7-14/h6-9,11-13,16,19H,10H2,1-5H3,(H,21,23)/t13-,16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.501 g/mol  logS: -4.70273  SlogP: 3.5261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819177  Sterimol/B1: 2.3991  Sterimol/B2: 3.46391  Sterimol/B3: 5.22645
  Sterimol/B4: 6.8655  Sterimol/L: 16.1185 
 
 Surface and Volume Properties
  Accessible surface: 594.817  Positive charged surface: 365.838  Negative charged surface: 228.979  Volume: 354.625
  Hydrophobic surface: 436.792  Hydrophilic surface: 158.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.