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ENAMINE-ZINC03526939

 MMsINC code: MMs01492024
Type: Neutral
Formula: C11H9BrN2O2S2
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\c2ccsc2)cc1
InChI:   InChI=1/C11H9BrN2O2S2/c12-10-1-3-11(4-2-10)18(15,16)14-13-7-9-5-6-17-8-9/h1-8,14H/b13-7+

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Potential Energy
Epot(MMFF94)=69.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.241 g/mol  logS: -4.25678  SlogP: 2.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106778  Sterimol/B1: 2.81182  Sterimol/B2: 4.28444  Sterimol/B3: 4.88411
  Sterimol/B4: 6.03616  Sterimol/L: 14.1822 
 
 Surface and Volume Properties
  Accessible surface: 506.448  Positive charged surface: 172.03  Negative charged surface: 334.418  Volume: 256.375
  Hydrophobic surface: 396.359  Hydrophilic surface: 110.089
 
 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.