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NCID-ZINC01555979

 MMsINC code: MMs02219567
Type: Neutral
Formula: C7H4BrNS
SMILES:   Brc1c2cccnc2sc1
InChI:   InChI=1/C7H4BrNS/c8-6-4-10-7-5(6)2-1-3-9-7/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.086 g/mol  logS: -3.48206  SlogP: 3.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.88802e-07  Sterimol/B1: 2.18303  Sterimol/B2: 2.18697  Sterimol/B3: 3.80067
  Sterimol/B4: 4.84772  Sterimol/L: 9.80456 
 
 Surface and Volume Properties
  Accessible surface: 328.759  Positive charged surface: 116.411  Negative charged surface: 206.812  Volume: 153.75
  Hydrophobic surface: 303.038  Hydrophilic surface: 25.721
 
 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.