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ENAMINE-ZINC03167910

 MMsINC code: MMs01293264
Type: Neutral
Formula: C9H9Br2NO4S
SMILES:   BrC(C(Br)C(O)=O)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C9H9Br2NO4S/c10-7(8(11)9(13)14)5-1-3-6(4-2-5)17(12,15)16/h1-4,7-8H,(H,13,14)(H2,12,15,16)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=29.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.048 g/mol  logS: -3.76795  SlogP: 2.1335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683587  Sterimol/B1: 2.50771  Sterimol/B2: 3.43852  Sterimol/B3: 4.1958
  Sterimol/B4: 5.18625  Sterimol/L: 14.348 
 
 Surface and Volume Properties
  Accessible surface: 462.689  Positive charged surface: 174.685  Negative charged surface: 288.004  Volume: 242.25
  Hydrophobic surface: 120.208  Hydrophilic surface: 342.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01293265
ENAMINE-ZINC03167910