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IFLAB-ZINC00192091

 MMsINC code: MMs01977068
Type: Neutral
Formula: C14H9ClF2N2S
SMILES:   ClC=1C=Cc2nc(cn2C=1)-c1ccc(SC(F)F)cc1
InChI:   InChI=1/C14H9ClF2N2S/c15-10-3-6-13-18-12(8-19(13)7-10)9-1-4-11(5-2-9)20-14(16)17/h1-8,14H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.755 g/mol  logS: -4.947  SlogP: 5.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00586827  Sterimol/B1: 2.6349  Sterimol/B2: 2.63545  Sterimol/B3: 2.64068
  Sterimol/B4: 5.7115  Sterimol/L: 16.952 
 
 Surface and Volume Properties
  Accessible surface: 490.81  Positive charged surface: 187.759  Negative charged surface: 303.051  Volume: 258
  Hydrophobic surface: 353.291  Hydrophilic surface: 137.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01977069
IFLAB-ZINC00192091