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COMBIBLOCK-ZINC04369091

 MMsINC code: MMs01120434
Type: Neutral
Formula: C8H11BrN2O2S
SMILES:   Brc1ccc(S(=O)(=O)NCCN)cc1
InChI:   InChI=1/C8H11BrN2O2S/c9-7-1-3-8(4-2-7)14(12,13)11-6-5-10/h1-4,11H,5-6,10H2

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Potential Energy
Epot(MMFF94)=9.63108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.158 g/mol  logS: -2.00461  SlogP: 0.6861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134513  Sterimol/B1: 2.68432  Sterimol/B2: 3.78466  Sterimol/B3: 4.6945
  Sterimol/B4: 5.29467  Sterimol/L: 13.1408 
 
 Surface and Volume Properties
  Accessible surface: 432.814  Positive charged surface: 209.728  Negative charged surface: 223.086  Volume: 207.5
  Hydrophobic surface: 282.815  Hydrophilic surface: 149.999
 
 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


MMs01120435
COMBIBLOCK-ZINC04369091