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IFLAB-ZINC02455704

 MMsINC code: MMs01989290
Type: Neutral
Formula: C7H3BrClNS
SMILES:   Brc1cc2sc(Cl)nc2cc1
InChI:   InChI=1/C7H3BrClNS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.531 g/mol  logS: -4.49641  SlogP: 3.7122  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.96872e-07  Sterimol/B1: 2.18338  Sterimol/B2: 2.18662  Sterimol/B3: 3.05033
  Sterimol/B4: 4.79244  Sterimol/L: 12.4709 
 
 Surface and Volume Properties
  Accessible surface: 365.159  Positive charged surface: 85.7655  Negative charged surface: 279.394  Volume: 168.75
  Hydrophobic surface: 330.351  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.