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ACROSORGANICS-ZINC02020481

 MMsINC code: MMs00012402
Type: Neutral
Formula: C7H4BrNO3S
SMILES:   BrN1S(=O)(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C7H4BrNO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.083 g/mol  logS: -3.03192  SlogP: 1.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404065  Sterimol/B1: 3.0641  Sterimol/B2: 3.06805  Sterimol/B3: 3.42822
  Sterimol/B4: 4.65566  Sterimol/L: 11.2271 
 
 Surface and Volume Properties
  Accessible surface: 369.338  Positive charged surface: 196.997  Negative charged surface: 172.342  Volume: 168.875
  Hydrophobic surface: 257.677  Hydrophilic surface: 111.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.