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ENAMINE-ZINC03337216

 MMsINC code: MMs01380649
Type: Neutral
Formula: C17H18BrN3O5S2
SMILES:   Brc1sc(S(=O)(=O)N2CCN(CC2)CC(=O)Nc2cc3OCOc3cc2)cc1
InChI:   InChI=1/C17H18BrN3O5S2/c18-15-3-4-17(27-15)28(23,24)21-7-5-20(6-8-21)10-16(22)19-12-1-2-13-14(9-12)26-11-25-13/h1-4,9H,5-8,10-11H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=115.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.383 g/mol  logS: -4.66336  SlogP: 2.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432577  Sterimol/B1: 3.3491  Sterimol/B2: 4.31411  Sterimol/B3: 5.17215
  Sterimol/B4: 5.23931  Sterimol/L: 21.1897 
 
 Surface and Volume Properties
  Accessible surface: 679.177  Positive charged surface: 370.966  Negative charged surface: 308.211  Volume: 372.625
  Hydrophobic surface: 530.727  Hydrophilic surface: 148.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01380650
ENAMINE-ZINC03337216