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PUBCHEM-ZINC04198769

 MMsINC code: MMs03098320
Type: Neutral
Formula: C4H4BrNOS
SMILES:   Brc1scc(n1)CO
InChI:   InChI=1/C4H4BrNOS/c5-4-6-3(1-7)2-8-4/h2,7H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.052 g/mol  logS: -1.87058  SlogP: 1.6643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327835  Sterimol/B1: 2.37353  Sterimol/B2: 2.37659  Sterimol/B3: 2.41769
  Sterimol/B4: 4.48556  Sterimol/L: 10.646 
 
 Surface and Volume Properties
  Accessible surface: 313.637  Positive charged surface: 118.758  Negative charged surface: 194.879  Volume: 128
  Hydrophobic surface: 233.926  Hydrophilic surface: 79.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.