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PUBCHEM-ZINC05650253

 MMsINC code: MMs03336473
Type: Neutral
Formula: C17H14BrN3O2S
SMILES:   Brc1cc(ccc1)CSCC(=O)N=Nc1c2c([nH]c1O)cccc2
InChI:   InChI=1/C17H14BrN3O2S/c18-12-5-3-4-11(8-12)9-24-10-15(22)20-21-16-13-6-1-2-7-14(13)19-17(16)23/h1-8,19,23H,9-10H2/b21-20+

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Potential Energy
Epot(MMFF94)=92.6136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.288 g/mol  logS: -5.93051  SlogP: 5.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275733  Sterimol/B1: 2.52536  Sterimol/B2: 3.62436  Sterimol/B3: 4.96107
  Sterimol/B4: 6.56187  Sterimol/L: 20.2318 
 
 Surface and Volume Properties
  Accessible surface: 644.607  Positive charged surface: 303.026  Negative charged surface: 335.737  Volume: 329.5
  Hydrophobic surface: 498.036  Hydrophilic surface: 146.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.