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CHEMBRIDGE-ZINC04839432

 MMsINC code: MMs00797165
Type: Neutral
Formula: C16H14BrN3O2S
SMILES:   Brc1cc(oc1Sc1nnc(n1CC)Cc1ccccc1)C=O
InChI:   InChI=1/C16H14BrN3O2S/c1-2-20-14(8-11-6-4-3-5-7-11)18-19-16(20)23-15-13(17)9-12(10-21)22-15/h3-7,9-10H,2,8H2,1H3

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Potential Energy
Epot(MMFF94)=54.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.277 g/mol  logS: -6.44568  SlogP: 4.47437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100016  Sterimol/B1: 2.38863  Sterimol/B2: 3.19788  Sterimol/B3: 5.13374
  Sterimol/B4: 8.61517  Sterimol/L: 14.9771 
 
 Surface and Volume Properties
  Accessible surface: 583.97  Positive charged surface: 292.397  Negative charged surface: 291.573  Volume: 318.375
  Hydrophobic surface: 459.318  Hydrophilic surface: 124.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.