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NCID-ZINC01687791

 MMsINC code: MMs02320457
Type: Neutral
Formula: C6HClF3N3S
SMILES:   Clc1nc(nc2scnc12)C(F)(F)F
InChI:   InChI=1/C6HClF3N3S/c7-3-2-4(14-1-11-2)13-5(12-3)6(8,9)10/h1H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.608 g/mol  logS: -3.67127  SlogP: 3.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029535  Sterimol/B1: 2.42964  Sterimol/B2: 2.76848  Sterimol/B3: 3.55751
  Sterimol/B4: 5.77711  Sterimol/L: 10.8193 
 
 Surface and Volume Properties
  Accessible surface: 355.786  Positive charged surface: 95.0065  Negative charged surface: 260.779  Volume: 155.125
  Hydrophobic surface: 145.705  Hydrophilic surface: 210.081
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.