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COMGENEX-ZINC04197246

 MMsINC code: MMs01130420
Type: Neutral
Formula: C19H17F2N3OS
SMILES:   S(Cc1ccc(F)cc1F)c1nnc(n1CC=C)-c1ccccc1OC
InChI:   InChI=1/C19H17F2N3OS/c1-3-10-24-18(15-6-4-5-7-17(15)25-2)22-23-19(24)26-12-13-8-9-14(20)11-16(13)21/h3-9,11H,1,10,12H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.427 g/mol  logS: -7.09066  SlogP: 5.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909168  Sterimol/B1: 2.36215  Sterimol/B2: 3.9798  Sterimol/B3: 5.03117
  Sterimol/B4: 7.70078  Sterimol/L: 18.4275 
 
 Surface and Volume Properties
  Accessible surface: 623.984  Positive charged surface: 351.32  Negative charged surface: 272.664  Volume: 340
  Hydrophobic surface: 506.465  Hydrophilic surface: 117.519
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.