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ASINEX-ZINC00267044

 MMsINC code: MMs00103375
Type: Neutral
Formula: C13H10BrN3OS
SMILES:   Brc1ccccc1NC(=S)NC(=O)c1cccnc1
InChI:   InChI=1/C13H10BrN3OS/c14-10-5-1-2-6-11(10)16-13(19)17-12(18)9-4-3-7-15-8-9/h1-8H,(H2,16,17,18,19)

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Potential Energy
Epot(MMFF94)=115.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.213 g/mol  logS: -4.65061  SlogP: 2.9709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199546  Sterimol/B1: 2.16742  Sterimol/B2: 2.65828  Sterimol/B3: 3.81076
  Sterimol/B4: 6.35144  Sterimol/L: 16.2461 
 
 Surface and Volume Properties
  Accessible surface: 503.136  Positive charged surface: 247.235  Negative charged surface: 255.901  Volume: 263.875
  Hydrophobic surface: 388.31  Hydrophilic surface: 114.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.