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MAYBRIDGE-ZINC00158620

 MMsINC code: MMs02143600
Type: Neutral
Formula: C7H4BrNS
SMILES:   Brc1cc2scnc2cc1
InChI:   InChI=1/C7H4BrNS/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.086 g/mol  logS: -3.16038  SlogP: 3.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.11731e-07  Sterimol/B1: 2.18293  Sterimol/B2: 2.18707  Sterimol/B3: 3.07287
  Sterimol/B4: 4.78421  Sterimol/L: 11.2185 
 
 Surface and Volume Properties
  Accessible surface: 336.088  Positive charged surface: 129.474  Negative charged surface: 206.613  Volume: 151
  Hydrophobic surface: 279.155  Hydrophilic surface: 56.933
 
 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.