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ENAMINE-ZINC03200998

 MMsINC code: MMs01304344
Type: Neutral
Formula: C18H19Br2N3O4S
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2)c1O
InChI:   InChI=1/C18H19Br2N3O4S/c1-3-23(4-2)28(26,27)15-7-5-6-12(9-15)18(25)22-21-11-13-8-14(19)10-16(20)17(13)24/h5-11,24H,3-4H2,1-2H3,(H,22,25)/b21-11+

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Potential Energy
Epot(MMFF94)=86.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.241 g/mol  logS: -5.92496  SlogP: 3.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304373  Sterimol/B1: 2.39909  Sterimol/B2: 3.66022  Sterimol/B3: 5.34815
  Sterimol/B4: 7.42106  Sterimol/L: 21.1992 
 
 Surface and Volume Properties
  Accessible surface: 707.541  Positive charged surface: 320.869  Negative charged surface: 386.672  Volume: 399.875
  Hydrophobic surface: 516.134  Hydrophilic surface: 191.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.