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APOLLO-ZINC02525203

 MMsINC code: MMs00052637
Type: Tautomer
Formula: C13H10F6N2S
SMILES:   S(CCN)c1cc(nc2c1cc(cc2)C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C13H10F6N2S/c14-12(15,16)7-1-2-9-8(5-7)10(22-4-3-20)6-11(21-9)13(17,18)19/h1-2,5-6H,3-4,20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.291 g/mol  logS: -4.9522  SlogP: 4.9462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268426  Sterimol/B1: 2.65546  Sterimol/B2: 2.76568  Sterimol/B3: 4.74271
  Sterimol/B4: 6.16977  Sterimol/L: 14.1216 
 
 Surface and Volume Properties
  Accessible surface: 505.679  Positive charged surface: 194.255  Negative charged surface: 305.889  Volume: 252.125
  Hydrophobic surface: 184.102  Hydrophilic surface: 321.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00052636
APOLLO-ZINC02525203