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PUBCHEM-ZINC00729996

 MMsINC code: MMs02733815
Type: Neutral
Formula: C20H22BrNO4S
SMILES:   Brc1cc(OCC(=O)Nc2sc3CC(CCc3c2C(OCC)=O)C)ccc1
InChI:   InChI=1/C20H22BrNO4S/c1-3-25-20(24)18-15-8-7-12(2)9-16(15)27-19(18)22-17(23)11-26-14-6-4-5-13(21)10-14/h4-6,10,12H,3,7-9,11H2,1-2H3,(H,22,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=90.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.369 g/mol  logS: -6.80006  SlogP: 4.82954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243155  Sterimol/B1: 2.10468  Sterimol/B2: 2.52564  Sterimol/B3: 4.70242
  Sterimol/B4: 10.3495  Sterimol/L: 19.4386 
 
 Surface and Volume Properties
  Accessible surface: 708.919  Positive charged surface: 403.269  Negative charged surface: 305.65  Volume: 381.625
  Hydrophobic surface: 587.468  Hydrophilic surface: 121.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.