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PUBCHEM-ZINC00334053

 MMsINC code: MMs02657232
Type: Neutral
Formula: C10H7BrS
SMILES:   Brc1cc(sc1)-c1ccccc1
InChI:   InChI=1/C10H7BrS/c11-9-6-10(12-7-9)8-4-2-1-3-5-8/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.136 g/mol  logS: -4.5242  SlogP: 4.1776  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.52098e-07  Sterimol/B1: 2.1799  Sterimol/B2: 2.1901  Sterimol/B3: 3.66359
  Sterimol/B4: 4.10951  Sterimol/L: 12.576 
 
 Surface and Volume Properties
  Accessible surface: 390.573  Positive charged surface: 124.409  Negative charged surface: 266.165  Volume: 188.625
  Hydrophobic surface: 390.573  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.