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ENAMINE-ZINC03885506

 MMsINC code: MMs01527305
Type: Neutral
Formula: C12H11BrN2O2S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(N)ccc2)cc1
InChI:   InChI=1/C12H11BrN2O2S/c13-9-4-6-11(7-5-9)15-18(16,17)12-3-1-2-10(14)8-12/h1-8,15H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.202 g/mol  logS: -3.85799  SlogP: 2.8321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225581  Sterimol/B1: 2.90635  Sterimol/B2: 4.8303  Sterimol/B3: 4.96291
  Sterimol/B4: 5.57902  Sterimol/L: 11.9536 
 
 Surface and Volume Properties
  Accessible surface: 479.461  Positive charged surface: 217.853  Negative charged surface: 261.608  Volume: 251.25
  Hydrophobic surface: 335.303  Hydrophilic surface: 144.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.