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NCID-ZINC01641232

 MMsINC code: MMs02283234
Type: Neutral
Formula: C8H4Br2S
SMILES:   Brc1c2c(sc1Br)cccc2
InChI:   InChI=1/C8H4Br2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.994 g/mol  logS: -5.37735  SlogP: 4.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82893e-07  Sterimol/B1: 2.18282  Sterimol/B2: 2.18718  Sterimol/B3: 3.43052
  Sterimol/B4: 5.14709  Sterimol/L: 11.4056 
 
 Surface and Volume Properties
  Accessible surface: 375.187  Positive charged surface: 91.8992  Negative charged surface: 277.753  Volume: 184.25
  Hydrophobic surface: 375.187  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.