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PUBCHEM-ZINC02883429

 MMsINC code: MMs02953249
Type: Neutral
Formula: C17H16BrN3O4S
SMILES:   Brc1cc(S(=O)(=O)n2nc(N)c(c2)-c2ccc(OC)cc2)ccc1OC
InChI:   InChI=1/C17H16BrN3O4S/c1-24-12-5-3-11(4-6-12)14-10-21(20-17(14)19)26(22,23)13-7-8-16(25-2)15(18)9-13/h3-10H,1-2H3,(H2,19,20)

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Potential Energy
Epot(MMFF94)=109.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.302 g/mol  logS: -5.41155  SlogP: 3.149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819029  Sterimol/B1: 3.0639  Sterimol/B2: 3.6076  Sterimol/B3: 5.18704
  Sterimol/B4: 7.4033  Sterimol/L: 17.7019 
 
 Surface and Volume Properties
  Accessible surface: 644.377  Positive charged surface: 359.112  Negative charged surface: 285.265  Volume: 346.125
  Hydrophobic surface: 480.45  Hydrophilic surface: 163.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.