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ENAMINE-ZINC03566058

 MMsINC code: MMs01511461
Type: Neutral
Formula: C11H12BrN3O2S
SMILES:   Brc1cc(NS(=O)(=O)c2c(n[nH]c2C)C)ccc1
InChI:   InChI=1/C11H12BrN3O2S/c1-7-11(8(2)14-13-7)18(16,17)15-10-5-3-4-9(12)6-10/h3-6,15H,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.206 g/mol  logS: -3.19993  SlogP: 2.58984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265311  Sterimol/B1: 2.25228  Sterimol/B2: 3.70833  Sterimol/B3: 4.02998
  Sterimol/B4: 6.67451  Sterimol/L: 12.3194 
 
 Surface and Volume Properties
  Accessible surface: 457.406  Positive charged surface: 212.716  Negative charged surface: 244.69  Volume: 249.625
  Hydrophobic surface: 323.694  Hydrophilic surface: 133.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.