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PUBCHEM-ZINC00996580

 MMsINC code: MMs02752485
Type: Neutral
Formula: C10H10BrN3O2S3
SMILES:   Brc1ccc(S(=O)(=O)Nc2sc(SCC)nn2)cc1
InChI:   InChI=1/C10H10BrN3O2S3/c1-2-17-10-13-12-9(18-10)14-19(15,16)8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=1.27203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.311 g/mol  logS: -6.02567  SlogP: 3.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605392  Sterimol/B1: 3.36585  Sterimol/B2: 4.05098  Sterimol/B3: 5.40036
  Sterimol/B4: 5.50412  Sterimol/L: 14.4266 
 
 Surface and Volume Properties
  Accessible surface: 535.939  Positive charged surface: 207.027  Negative charged surface: 328.912  Volume: 271.75
  Hydrophobic surface: 356.676  Hydrophilic surface: 179.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.