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ASINEX-ZINC00201263

 MMsINC code: MMs00091240
Type: Neutral
Formula: C12H12BrN3O2S
SMILES:   Brc1ccc(cc1)C1SC(=NN1C(=O)C)NC(=O)C
InChI:   InChI=1/C12H12BrN3O2S/c1-7(17)14-12-15-16(8(2)18)11(19-12)9-3-5-10(13)6-4-9/h3-6,11H,1-2H3,(H,14,15,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=43.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.217 g/mol  logS: -4.37411  SlogP: 2.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128468  Sterimol/B1: 2.65509  Sterimol/B2: 3.73642  Sterimol/B3: 4.36602
  Sterimol/B4: 6.60815  Sterimol/L: 15.3072 
 
 Surface and Volume Properties
  Accessible surface: 520.383  Positive charged surface: 237.344  Negative charged surface: 283.04  Volume: 264.25
  Hydrophobic surface: 384.749  Hydrophilic surface: 135.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.