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IBS-ZINC00624604

 MMsINC code: MMs01755611
Type: Neutral
Formula: C16H16BrN5O3S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(ccc2OC)-c2nnnn2CC)cc1
InChI:   InChI=1/C16H16BrN5O3S/c1-3-22-16(18-20-21-22)11-4-9-14(25-2)15(10-11)26(23,24)19-13-7-5-12(17)6-8-13/h4-10,19H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=79.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.306 g/mol  logS: -5.04495  SlogP: 3.1983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208522  Sterimol/B1: 3.36197  Sterimol/B2: 5.81504  Sterimol/B3: 6.13815
  Sterimol/B4: 6.67167  Sterimol/L: 12.8996 
 
 Surface and Volume Properties
  Accessible surface: 609.997  Positive charged surface: 292.156  Negative charged surface: 283.97  Volume: 341.875
  Hydrophobic surface: 467.554  Hydrophilic surface: 142.443
 
 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.