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PUBCHEM-ZINC01420575

MMsINC code: MMs02804398

Type: Neutral
Formula: C7H7BrS
SMILES:   BrCSc1ccccc1
InChI:   InChI=1/C7H7BrS/c8-6-9-7-4-2-1-3-5-7/h1-5H,6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.103 g/mol  logS: -3.20531  SlogP: 3.1311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0465057  Sterimol/B1: 2.36682  Sterimol/B2: 3.28851  Sterimol/B3: 3.78293
  Sterimol/B4: 4.60658  Sterimol/L: 10.0767 
 
 Surface and Volume Properties
  Accessible surface: 336.893  Positive charged surface: 132.135  Negative charged surface: 204.758  Volume: 154.875
  Hydrophobic surface: 207.486  Hydrophilic surface: 129.407
 
 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.