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ENAMINE-ZINC04901812

 MMsINC code: MMs01563296
Type: Neutral
Formula: C17H17BrN2O2S
SMILES:   Brc1sc(cc1)\C=C\C(=O)Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C17H17BrN2O2S/c18-16-7-5-15(23-16)6-8-17(21)19-13-1-3-14(4-2-13)20-9-11-22-12-10-20/h1-8H,9-12H2,(H,19,21)/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.305 g/mol  logS: -5.2879  SlogP: 3.9991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202465  Sterimol/B1: 2.82991  Sterimol/B2: 3.22724  Sterimol/B3: 3.28286
  Sterimol/B4: 4.86022  Sterimol/L: 20.4605 
 
 Surface and Volume Properties
  Accessible surface: 606.469  Positive charged surface: 318.996  Negative charged surface: 287.473  Volume: 322.375
  Hydrophobic surface: 537.177  Hydrophilic surface: 69.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.