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PUBCHEM-ZINC00480664

 MMsINC code: MMs02689689
Type: Neutral
Formula: C5H4BrNO2S
SMILES:   Brc1sc([N+](=O)[O-])c(c1)C
InChI:   InChI=1/C5H4BrNO2S/c1-3-2-4(6)10-5(3)7(8)9/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.062 g/mol  logS: -3.70224  SlogP: 2.72722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333153  Sterimol/B1: 2.18035  Sterimol/B2: 2.33121  Sterimol/B3: 2.51178
  Sterimol/B4: 5.87078  Sterimol/L: 10.6631 
 
 Surface and Volume Properties
  Accessible surface: 335.315  Positive charged surface: 84.8659  Negative charged surface: 250.449  Volume: 146
  Hydrophobic surface: 259.607  Hydrophilic surface: 75.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.