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NCID-ZINC01621090

 MMsINC code: MMs02269044
Type: Neutral
Formula: C12H11Br2N3O2S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(N)cc2)cc(Br)c1N
InChI:   InChI=1/C12H11Br2N3O2S/c13-10-5-8(6-11(14)12(10)16)17-20(18,19)9-3-1-7(15)2-4-9/h1-6,17H,15-16H2

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Potential Energy
Epot(MMFF94)=55.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.113 g/mol  logS: -4.66926  SlogP: 3.1768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15591  Sterimol/B1: 2.79997  Sterimol/B2: 3.7762  Sterimol/B3: 5.6456
  Sterimol/B4: 6.42497  Sterimol/L: 13.1313 
 
 Surface and Volume Properties
  Accessible surface: 523.964  Positive charged surface: 212.182  Negative charged surface: 311.782  Volume: 285.25
  Hydrophobic surface: 341.072  Hydrophilic surface: 182.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.