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ENAMINE-ZINC03300542

 MMsINC code: MMs01358302
Type: Neutral
Formula: C11H6BrNO6S
SMILES:   Brc1sc(cc1)C(=O)COC(=O)c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H6BrNO6S/c12-9-3-2-8(20-9)6(14)5-18-11(15)7-1-4-10(19-7)13(16)17/h1-4H,5H2

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Potential Energy
Epot(MMFF94)=67.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.14 g/mol  logS: -5.92724  SlogP: 3.0515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0034405  Sterimol/B1: 2.37454  Sterimol/B2: 2.37456  Sterimol/B3: 2.56492
  Sterimol/B4: 6.2276  Sterimol/L: 17.8833 
 
 Surface and Volume Properties
  Accessible surface: 524.514  Positive charged surface: 162.916  Negative charged surface: 361.598  Volume: 249.5
  Hydrophobic surface: 328.928  Hydrophilic surface: 195.586
 
 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.