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CHEMBRIDGE-ZINC00628402

 MMsINC code: MMs00636819
Type: Neutral
Formula: C17H14N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C17H14N4OS2/c1-11-6-8-12(9-7-11)18-15(22)10-23-16-19-20-17-21(16)13-4-2-3-5-14(13)24-17/h2-9H,10H2,1H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=91.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -7.00053  SlogP: 3.77112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107998  Sterimol/B1: 2.70229  Sterimol/B2: 2.70997  Sterimol/B3: 3.37782
  Sterimol/B4: 6.63681  Sterimol/L: 18.982 
 
 Surface and Volume Properties
  Accessible surface: 598.175  Positive charged surface: 296.774  Negative charged surface: 301.401  Volume: 317.25
  Hydrophobic surface: 460.785  Hydrophilic surface: 137.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.