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COMGENEX-ZINC06676819

 MMsINC code: MMs01179196
Type: Neutral
Formula: C16H14F3N3OS
SMILES:   s1c2c(cc1C(=O)N(Cc1nccn1C)CC(F)(F)F)cccc2
InChI:   InChI=1/C16H14F3N3OS/c1-21-7-6-20-14(21)9-22(10-16(17,18)19)15(23)13-8-11-4-2-3-5-12(11)24-13/h2-8H,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.368 g/mol  logS: -4.25931  SlogP: 4.885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832683  Sterimol/B1: 2.26609  Sterimol/B2: 2.67953  Sterimol/B3: 4.84415
  Sterimol/B4: 7.80254  Sterimol/L: 15.0328 
 
 Surface and Volume Properties
  Accessible surface: 528.711  Positive charged surface: 298.903  Negative charged surface: 224.256  Volume: 294
  Hydrophobic surface: 390.606  Hydrophilic surface: 138.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.