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OAKWOOD-ZINC04241885

 MMsINC code: MMs02548439
Type: Neutral
Formula: C8H6BrClO2S
SMILES:   Brc1cc(OC)ccc1SC(Cl)=O
InChI:   InChI=1/C8H6BrClO2S/c1-12-5-2-3-7(6(9)4-5)13-8(10)11/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.557 g/mol  logS: -4.7556  SlogP: 3.9086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593096  Sterimol/B1: 2.96324  Sterimol/B2: 3.39436  Sterimol/B3: 4.17952
  Sterimol/B4: 4.64892  Sterimol/L: 13.3019 
 
 Surface and Volume Properties
  Accessible surface: 402.955  Positive charged surface: 149.706  Negative charged surface: 253.249  Volume: 195.375
  Hydrophobic surface: 256.523  Hydrophilic surface: 146.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.