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IFLAB-ZINC02455703

 MMsINC code: MMs01989289
Type: Neutral
Formula: C7H3ClFNS
SMILES:   Clc1sc2cc(F)ccc2n1
InChI:   InChI=1/C7H3ClFNS/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.625 g/mol  logS: -3.701  SlogP: 3.0888  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.27437e-07  Sterimol/B1: 2.18336  Sterimol/B2: 2.18664  Sterimol/B3: 3.09297
  Sterimol/B4: 4.77294  Sterimol/L: 11.262 
 
 Surface and Volume Properties
  Accessible surface: 329.578  Positive charged surface: 101.116  Negative charged surface: 228.462  Volume: 143.25
  Hydrophobic surface: 294.77  Hydrophilic surface: 34.808
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.