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CHEMBRIDGE-ZINC01205678

 MMsINC code: MMs00687611
Type: Neutral
Formula: C15H14BrNO5S2
SMILES:   Brc1cc(cc(OC)c1O)\C=C/1\SC(=S)N(CCC(OC)=O)C\1=O
InChI:   InChI=1/C15H14BrNO5S2/c1-21-10-6-8(5-9(16)13(10)19)7-11-14(20)17(15(23)24-11)4-3-12(18)22-2/h5-7,19H,3-4H2,1-2H3/b11-7+

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Potential Energy
Epot(MMFF94)=70.9994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.315 g/mol  logS: -5.30686  SlogP: 2.9276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447722  Sterimol/B1: 2.21778  Sterimol/B2: 4.57015  Sterimol/B3: 5.51739
  Sterimol/B4: 6.27691  Sterimol/L: 17.1224 
 
 Surface and Volume Properties
  Accessible surface: 612.742  Positive charged surface: 328.874  Negative charged surface: 283.868  Volume: 329.75
  Hydrophobic surface: 393.72  Hydrophilic surface: 219.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.