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PUBCHEM-ZINC06405925

 MMsINC code: MMs03709627
Type: Neutral
Formula: C17H18BrNO3S
SMILES:   Brc1sc(cc1)C(N1CCCC1C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C17H18BrNO3S/c1-22-12-6-4-11(5-7-12)16(14-8-9-15(18)23-14)19-10-2-3-13(19)17(20)21/h4-9,13,16H,2-3,10H2,1H3,(H,20,21)/t13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=104.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.305 g/mol  logS: -4.83115  SlogP: 4.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209606  Sterimol/B1: 2.9372  Sterimol/B2: 4.97307  Sterimol/B3: 5.47465
  Sterimol/B4: 7.46607  Sterimol/L: 13.7811 
 
 Surface and Volume Properties
  Accessible surface: 567.103  Positive charged surface: 328.131  Negative charged surface: 238.972  Volume: 323.625
  Hydrophobic surface: 499.395  Hydrophilic surface: 67.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.