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ASINEX-ZINC04964836

 MMsINC code: MMs00414070
Type: Neutral
Formula: C14H9BrN2O2S
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C/1\SC(NC\1=O)=N
InChI:   InChI=1/C14H9BrN2O2S/c15-9-3-1-8(2-4-9)11-6-5-10(19-11)7-12-13(18)17-14(16)20-12/h1-7H,(H2,16,17,18)/b12-7+

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Potential Energy
Epot(MMFF94)=39.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.208 g/mol  logS: -6.52856  SlogP: 3.84777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00269138  Sterimol/B1: 2.37045  Sterimol/B2: 2.37082  Sterimol/B3: 3.74169
  Sterimol/B4: 6.69294  Sterimol/L: 16.037 
 
 Surface and Volume Properties
  Accessible surface: 516.69  Positive charged surface: 217.722  Negative charged surface: 298.968  Volume: 269.375
  Hydrophobic surface: 348.627  Hydrophilic surface: 168.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.