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ENAMINE-ZINC03529748

 MMsINC code: MMs01493041
Type: Neutral
Formula: C15H13BrO5S
SMILES:   Brc1sc(cc1)C(=O)COC(=O)c1cccc(OC)c1OC
InChI:   InChI=1/C15H13BrO5S/c1-19-11-5-3-4-9(14(11)20-2)15(18)21-8-10(17)12-6-7-13(16)22-12/h3-7H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=89.4557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.234 g/mol  logS: -5.17494  SlogP: 3.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120419  Sterimol/B1: 2.35405  Sterimol/B2: 2.95375  Sterimol/B3: 4.72594
  Sterimol/B4: 5.26273  Sterimol/L: 19.0569 
 
 Surface and Volume Properties
  Accessible surface: 586.784  Positive charged surface: 316.27  Negative charged surface: 270.514  Volume: 302.75
  Hydrophobic surface: 511.055  Hydrophilic surface: 75.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.