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PUBCHEM-ZINC00386948

 MMsINC code: MMs02670512
Type: Neutral
Formula: C10H12BrN3O2S
SMILES:   Brc1cc2n(S(=O)(=O)C(C)C)c(nc2cc1)N
InChI:   InChI=1/C10H12BrN3O2S/c1-6(2)17(15,16)14-9-5-7(11)3-4-8(9)13-10(14)12/h3-6H,1-2H3,(H2,12,13)

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Potential Energy
Epot(MMFF94)=37.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.195 g/mol  logS: -3.98911  SlogP: 1.9673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110155  Sterimol/B1: 2.4024  Sterimol/B2: 4.5526  Sterimol/B3: 4.83939
  Sterimol/B4: 5.87213  Sterimol/L: 12.0011 
 
 Surface and Volume Properties
  Accessible surface: 448.927  Positive charged surface: 205.14  Negative charged surface: 243.787  Volume: 239
  Hydrophobic surface: 284.132  Hydrophilic surface: 164.795
 
 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.