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COMBIBLOCK-ZINC04198773

 MMsINC code: MMs01120340
Type: Neutral
Formula: C5H4BrNO2S
SMILES:   Brc1scc(n1)C(OC)=O
InChI:   InChI=1/C5H4BrNO2S/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.062 g/mol  logS: -2.48129  SlogP: 1.6922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189636  Sterimol/B1: 2.37453  Sterimol/B2: 2.37547  Sterimol/B3: 4.06308
  Sterimol/B4: 4.33426  Sterimol/L: 10.8834 
 
 Surface and Volume Properties
  Accessible surface: 351.437  Positive charged surface: 141.559  Negative charged surface: 209.878  Volume: 147.375
  Hydrophobic surface: 287.395  Hydrophilic surface: 64.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.