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ENAMINE-ZINC00695613

 MMsINC code: MMs01235071
Type: Neutral
Formula: C12H11BrN2O2S2
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\c2sccc2C)cc1
InChI:   InChI=1/C12H11BrN2O2S2/c1-9-6-7-18-12(9)8-14-15-19(16,17)11-4-2-10(13)3-5-11/h2-8,15H,1H3/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.268 g/mol  logS: -4.57017  SlogP: 3.13142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994479  Sterimol/B1: 2.90121  Sterimol/B2: 3.89332  Sterimol/B3: 5.36539
  Sterimol/B4: 6.12469  Sterimol/L: 14.099 
 
 Surface and Volume Properties
  Accessible surface: 534.938  Positive charged surface: 208.459  Negative charged surface: 326.478  Volume: 272.375
  Hydrophobic surface: 426.604  Hydrophilic surface: 108.334
 
 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.