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ENAMINE-ZINC03217766

 MMsINC code: MMs01311337
Type: Neutral
Formula: C14H12BrNO4S
SMILES:   Brc1sc(cc1)C(=O)COC(=O)c1cccnc1OCC
InChI:   InChI=1/C14H12BrNO4S/c1-2-19-13-9(4-3-7-16-13)14(18)20-8-10(17)11-5-6-12(15)21-11/h3-7H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.223 g/mol  logS: -4.50489  SlogP: 3.344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00819545  Sterimol/B1: 2.05304  Sterimol/B2: 2.3748  Sterimol/B3: 2.37599
  Sterimol/B4: 8.70784  Sterimol/L: 16.6127 
 
 Surface and Volume Properties
  Accessible surface: 577.934  Positive charged surface: 300.006  Negative charged surface: 277.927  Volume: 291
  Hydrophobic surface: 471.267  Hydrophilic surface: 106.667
 
 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.