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PUBCHEM-ZINC00615742

 MMsINC code: MMs02713795
Type: Neutral
Formula: C8H5ClFN3S
SMILES:   Clc1cc(F)ccc1-c1sc(nn1)N
InChI:   InChI=1/C8H5ClFN3S/c9-6-3-4(10)1-2-5(6)7-12-13-8(11)14-7/h1-3H,(H2,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.666 g/mol  logS: -4.7589  SlogP: 2.5798  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.3433e-07  Sterimol/B1: 2.17653  Sterimol/B2: 2.19347  Sterimol/B3: 2.58981
  Sterimol/B4: 5.75099  Sterimol/L: 12.8528 
 
 Surface and Volume Properties
  Accessible surface: 371.079  Positive charged surface: 159.548  Negative charged surface: 211.531  Volume: 175
  Hydrophobic surface: 240.85  Hydrophilic surface: 130.229
 
 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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Ions/Tautomers related molecules: no related molecules available.