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NCID-ZINC01678981

 MMsINC code: MMs02313593
Type: Neutral
Formula: C4H3BrN2OS
SMILES:   BrC1=CNC(=O)NC1=S
InChI:   InChI=1/C4H3BrN2OS/c5-2-1-6-4(8)7-3(2)9/h1H,(H2,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.68387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.051 g/mol  logS: -2.82541  SlogP: 0.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.59616e-07  Sterimol/B1: 2.33179  Sterimol/B2: 2.3342  Sterimol/B3: 2.53596
  Sterimol/B4: 5.83661  Sterimol/L: 9.50961 
 
 Surface and Volume Properties
  Accessible surface: 298.74  Positive charged surface: 94.0123  Negative charged surface: 204.728  Volume: 131.375
  Hydrophobic surface: 125.632  Hydrophilic surface: 173.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.