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IFLAB-ZINC00192091

 MMsINC code: MMs01977069
Type: Tautomer
Formula: C14H10ClF2N2S+
SMILES:   ClC=1C=Cc2[nH+]c(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.763 g/mol  logS: -4.92261  SlogP: 4.8767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236543  Sterimol/B1: 2.16522  Sterimol/B2: 3.3437  Sterimol/B3: 4.01639
  Sterimol/B4: 4.73728  Sterimol/L: 16.9018 
 
 Surface and Volume Properties
  Accessible surface: 508.144  Positive charged surface: 246.914  Negative charged surface: 261.23  Volume: 257.375
  Hydrophobic surface: 328.772  Hydrophilic surface: 179.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs01977068
IFLAB-ZINC00192091