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CHEMBRIDGE-ZINC04599678

 MMsINC code: MMs00772584
Type: Neutral
Formula: C15H11N3O2S2
SMILES:   s1cccc1C(=O)Nc1ccccc1C(=O)Nc1sccn1
InChI:   InChI=1/C15H11N3O2S2/c19-13(18-15-16-7-9-22-15)10-4-1-2-5-11(10)17-14(20)12-6-3-8-21-12/h1-9H,(H,17,20)(H,16,18,19)

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Potential Energy
Epot(MMFF94)=71.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.404 g/mol  logS: -4.6029  SlogP: 3.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00870808  Sterimol/B1: 2.45088  Sterimol/B2: 2.54881  Sterimol/B3: 2.80578
  Sterimol/B4: 9.78784  Sterimol/L: 15.5515 
 
 Surface and Volume Properties
  Accessible surface: 536.929  Positive charged surface: 264.209  Negative charged surface: 272.72  Volume: 281.375
  Hydrophobic surface: 446.281  Hydrophilic surface: 90.648
 
 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.