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CHEMDIV-ZINC04077091

 MMsINC code: MMs00925042
Type: Neutral
Formula: C18H19BrN2O5S2
SMILES:   Brc1sc(S(=O)(=O)N2CCC(CC2)C(=O)Nc2cc3OCCOc3cc2)cc1
InChI:   InChI=1/C18H19BrN2O5S2/c19-16-3-4-17(27-16)28(23,24)21-7-5-12(6-8-21)18(22)20-13-1-2-14-15(11-13)26-10-9-25-14/h1-4,11-12H,5-10H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=74.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.395 g/mol  logS: -5.21999  SlogP: 3.3212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378131  Sterimol/B1: 3.09936  Sterimol/B2: 3.61063  Sterimol/B3: 4.62982
  Sterimol/B4: 4.90876  Sterimol/L: 22.3021 
 
 Surface and Volume Properties
  Accessible surface: 680.432  Positive charged surface: 369.172  Negative charged surface: 311.26  Volume: 374.25
  Hydrophobic surface: 570.497  Hydrophilic surface: 109.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.