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MAYBRIDGE-ZINC00113038

 MMsINC code: MMs02133781
Type: Neutral
Formula: C14H10BrN3S
SMILES:   Brc1ccc(cc1)-c1nc(sc1)Nc1ccncc1
InChI:   InChI=1/C14H10BrN3S/c15-11-3-1-10(2-4-11)13-9-19-14(18-13)17-12-5-7-16-8-6-12/h1-9H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=66.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.225 g/mol  logS: -4.704  SlogP: 4.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148842  Sterimol/B1: 2.50537  Sterimol/B2: 2.73983  Sterimol/B3: 2.87355
  Sterimol/B4: 5.16191  Sterimol/L: 17.3708 
 
 Surface and Volume Properties
  Accessible surface: 511.555  Positive charged surface: 253.308  Negative charged surface: 258.247  Volume: 265.375
  Hydrophobic surface: 454.318  Hydrophilic surface: 57.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.