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COMGENEX-ZINC06769992

 MMsINC code: MMs01203265
Type: Neutral
Formula: C15H13F3N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCN)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C15H13F3N4OS/c16-15(17,18)12-10-8-11(13(23)20-7-6-19)24-14(10)22(21-12)9-4-2-1-3-5-9/h1-5,8H,6-7,19H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.356 g/mol  logS: -5.0036  SlogP: 3.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233044  Sterimol/B1: 2.41478  Sterimol/B2: 2.75211  Sterimol/B3: 3.00492
  Sterimol/B4: 9.36247  Sterimol/L: 16.5311 
 
 Surface and Volume Properties
  Accessible surface: 570.383  Positive charged surface: 266.434  Negative charged surface: 298.63  Volume: 290.5
  Hydrophobic surface: 343.018  Hydrophilic surface: 227.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01203266
COMGENEX-ZINC06769992