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CHEMDIV-ZINC04794146

 MMsINC code: MMs00957170
Type: Neutral
Formula: C21H26BrN3O4S2
SMILES:   Brc1sc(S(=O)(=O)N2CC(CCC2)C(=O)N2CCN(CC2)c2cc(OC)ccc2)cc1
InChI:   InChI=1/C21H26BrN3O4S2/c1-29-18-6-2-5-17(14-18)23-10-12-24(13-11-23)21(26)16-4-3-9-25(15-16)31(27,28)20-8-7-19(22)30-20/h2,5-8,14,16H,3-4,9-13,15H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=142.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.492 g/mol  logS: -4.96151  SlogP: 3.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720638  Sterimol/B1: 3.87388  Sterimol/B2: 4.24458  Sterimol/B3: 4.82429
  Sterimol/B4: 6.63525  Sterimol/L: 23.2577 
 
 Surface and Volume Properties
  Accessible surface: 745.594  Positive charged surface: 424.342  Negative charged surface: 321.252  Volume: 431.75
  Hydrophobic surface: 644.224  Hydrophilic surface: 101.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.