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ENAMINE-ZINC00513817

 MMsINC code: MMs01232243
Type: Neutral
Formula: C11H11BrN2O2S
SMILES:   Brc1ccc(OCC(=O)NC=2SCCN=2)cc1
InChI:   InChI=1/C11H11BrN2O2S/c12-8-1-3-9(4-2-8)16-7-10(15)14-11-13-5-6-17-11/h1-4H,5-7H2,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.191 g/mol  logS: -4.37698  SlogP: 2.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00961331  Sterimol/B1: 2.38199  Sterimol/B2: 2.38211  Sterimol/B3: 2.50872
  Sterimol/B4: 5.13346  Sterimol/L: 17.0826 
 
 Surface and Volume Properties
  Accessible surface: 495.667  Positive charged surface: 264.726  Negative charged surface: 230.941  Volume: 243
  Hydrophobic surface: 374.573  Hydrophilic surface: 121.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.