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PUBCHEM-ZINC01473061

 MMsINC code: MMs02811248
Type: Neutral
Formula: C10H8BrNS2
SMILES:   BrC(CSc1sc2c(n1)cccc2)=C
InChI:   InChI=1/C10H8BrNS2/c1-7(11)6-13-10-12-8-4-2-3-5-9(8)14-10/h2-5H,1,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.217 g/mol  logS: -5.34844  SlogP: 4.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317954  Sterimol/B1: 2.37009  Sterimol/B2: 3.77234  Sterimol/B3: 4.07881
  Sterimol/B4: 4.75611  Sterimol/L: 14.4649 
 
 Surface and Volume Properties
  Accessible surface: 446.758  Positive charged surface: 168.833  Negative charged surface: 277.926  Volume: 221
  Hydrophobic surface: 341.676  Hydrophilic surface: 105.082
 
 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.