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ENAMINE-ZINC06649654

 MMsINC code: MMs01690811
Type: Neutral
Formula: C12H11BrN2O2S
SMILES:   Brc1ccc(NC(=O)CN2C(=CSC2=O)C)cc1
InChI:   InChI=1/C12H11BrN2O2S/c1-8-7-18-12(17)15(8)6-11(16)14-10-4-2-9(13)3-5-10/h2-5,7H,6H2,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.202 g/mol  logS: -3.69039  SlogP: 3.4177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123935  Sterimol/B1: 2.2116  Sterimol/B2: 2.7082  Sterimol/B3: 4.81422
  Sterimol/B4: 5.76283  Sterimol/L: 14.8743 
 
 Surface and Volume Properties
  Accessible surface: 495.261  Positive charged surface: 198.797  Negative charged surface: 296.464  Volume: 253.25
  Hydrophobic surface: 362.728  Hydrophilic surface: 132.533
 
 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.