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CHEMBRIDGE-ZINC04038612

 MMsINC code: MMs00760360
Type: Neutral
Formula: C17H16BrNO4S
SMILES:   Brc1ccc(OCC(=O)Nc2sc3c(CCC3)c2C(OC)=O)cc1
InChI:   InChI=1/C17H16BrNO4S/c1-22-17(21)15-12-3-2-4-13(12)24-16(15)19-14(20)9-23-11-7-5-10(18)6-8-11/h5-8H,2-4,9H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=109.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.288 g/mol  logS: -5.44241  SlogP: 3.80334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151667  Sterimol/B1: 2.00674  Sterimol/B2: 2.44957  Sterimol/B3: 3.71651
  Sterimol/B4: 8.85066  Sterimol/L: 19.5478 
 
 Surface and Volume Properties
  Accessible surface: 632.106  Positive charged surface: 360.434  Negative charged surface: 271.672  Volume: 330.125
  Hydrophobic surface: 548.091  Hydrophilic surface: 84.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.