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CHEMDIV-ZINC00622213

 MMsINC code: MMs00855707
Type: Neutral
Formula: C18H18BrNO4S
SMILES:   Brc1cc(OCC(=O)Nc2sc3c(CCCC3)c2C(OC)=O)ccc1
InChI:   InChI=1/C18H18BrNO4S/c1-23-18(22)16-13-7-2-3-8-14(13)25-17(16)20-15(21)10-24-12-6-4-5-11(19)9-12/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=87.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.315 g/mol  logS: -5.95763  SlogP: 4.19344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160679  Sterimol/B1: 2.02111  Sterimol/B2: 2.46717  Sterimol/B3: 3.69016
  Sterimol/B4: 9.17834  Sterimol/L: 18.4787 
 
 Surface and Volume Properties
  Accessible surface: 651.146  Positive charged surface: 375.76  Negative charged surface: 275.386  Volume: 345.25
  Hydrophobic surface: 571.502  Hydrophilic surface: 79.644
 
 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.