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ENAMINE-ZINC03324384

 MMsINC code: MMs01372151
Type: Neutral
Formula: C12H9Br2NO3S
SMILES:   Brc1ccc(Br)cc1S(=O)(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C12H9Br2NO3S/c13-8-1-6-11(14)12(7-8)19(17,18)15-9-2-4-10(16)5-3-9/h1-7,15-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.082 g/mol  logS: -4.86555  SlogP: 3.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285891  Sterimol/B1: 2.72897  Sterimol/B2: 3.87315  Sterimol/B3: 5.49302
  Sterimol/B4: 6.45535  Sterimol/L: 11.722 
 
 Surface and Volume Properties
  Accessible surface: 491.57  Positive charged surface: 174.518  Negative charged surface: 317.053  Volume: 271.875
  Hydrophobic surface: 370.498  Hydrophilic surface: 121.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.