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PUBCHEM-ZINC04198774

 MMsINC code: MMs03098321
Type: Neutral
Formula: C3H2BrNS
SMILES:   Brc1ncsc1
InChI:   InChI=1/C3H2BrNS/c4-3-1-6-2-5-3/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.72882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.026 g/mol  logS: -1.65616  SlogP: 1.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.24075e-07  Sterimol/B1: 2.18479  Sterimol/B2: 2.18521  Sterimol/B3: 2.72999
  Sterimol/B4: 4.52921  Sterimol/L: 8.48519 
 
 Surface and Volume Properties
  Accessible surface: 262.635  Positive charged surface: 78.4483  Negative charged surface: 184.187  Volume: 101.875
  Hydrophobic surface: 212.321  Hydrophilic surface: 50.314
 
 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.