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PUBCHEM-ZINC00480692

 MMsINC code: MMs02689714
Type: Neutral
Formula: C9H5BrOS2
SMILES:   Brc1ccsc1C(=O)c1sccc1
InChI:   InChI=1/C9H5BrOS2/c10-6-3-5-13-9(6)8(11)7-2-1-4-12-7/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.174 g/mol  logS: -4.16142  SlogP: 3.8031  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.68617e-07  Sterimol/B1: 2.18565  Sterimol/B2: 2.19245  Sterimol/B3: 3.77108
  Sterimol/B4: 4.81939  Sterimol/L: 12.1169 
 
 Surface and Volume Properties
  Accessible surface: 385.771  Positive charged surface: 117.504  Negative charged surface: 268.266  Volume: 195
  Hydrophobic surface: 359.766  Hydrophilic surface: 26.005
 
 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.