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ENAMINE-ZINC03201130

 MMsINC code: MMs01304375
Type: Neutral
Formula: C18H17Br2N3O5S
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2)c1O
InChI:   InChI=1/C18H17Br2N3O5S/c19-14-8-13(17(24)16(20)10-14)11-21-22-18(25)12-2-1-3-15(9-12)29(26,27)23-4-6-28-7-5-23/h1-3,8-11,24H,4-7H2,(H,22,25)/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.224 g/mol  logS: -5.56202  SlogP: 2.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284349  Sterimol/B1: 2.51692  Sterimol/B2: 3.50224  Sterimol/B3: 3.96655
  Sterimol/B4: 8.98416  Sterimol/L: 20.9991 
 
 Surface and Volume Properties
  Accessible surface: 705.702  Positive charged surface: 342.104  Negative charged surface: 363.598  Volume: 395.625
  Hydrophobic surface: 545.521  Hydrophilic surface: 160.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.