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ENAMINE-ZINC02659164

 MMsINC code: MMs01281005
Type: Neutral
Formula: C12H13BrN4O2S
SMILES:   Brc1ccc(OCCSC2=NN=C(C)C(=O)N2N)cc1
InChI:   InChI=1/C12H13BrN4O2S/c1-8-11(18)17(14)12(16-15-8)20-7-6-19-10-4-2-9(13)3-5-10/h2-5H,6-7,14H2,1H3

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Potential Energy
Epot(MMFF94)=99.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.232 g/mol  logS: -4.90231  SlogP: 2.0089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00759331  Sterimol/B1: 2.36688  Sterimol/B2: 2.41674  Sterimol/B3: 2.50649
  Sterimol/B4: 6.23826  Sterimol/L: 18.9242 
 
 Surface and Volume Properties
  Accessible surface: 558.943  Positive charged surface: 274.999  Negative charged surface: 283.944  Volume: 277
  Hydrophobic surface: 383.734  Hydrophilic surface: 175.209
 
 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.