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TIMTEC-ZINC00811264

 MMsINC code: MMs03946490
Type: Neutral
Formula: C15H13BrN3OS+
SMILES:   Brc1ccccc1NC(=O)CSc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C15H12BrN3OS/c16-10-5-1-2-6-11(10)17-14(20)9-21-15-18-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,17,20)(H,18,19)/p+1

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Potential Energy
Epot(MMFF94)=57.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.259 g/mol  logS: -6.49015  SlogP: 3.4753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00715513  Sterimol/B1: 2.28376  Sterimol/B2: 3.19493  Sterimol/B3: 3.8736
  Sterimol/B4: 5.31666  Sterimol/L: 18.4834 
 
 Surface and Volume Properties
  Accessible surface: 564.188  Positive charged surface: 276.807  Negative charged surface: 287.381  Volume: 290.125
  Hydrophobic surface: 422.283  Hydrophilic surface: 141.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.