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CHEMDIV-ZINC03033005

 MMsINC code: MMs00905852
Type: Neutral
Formula: C20H17N3OS2
SMILES:   s1c2c(ncnc2SCC(=O)Nc2ccccc2CC)c2c1cccc2
InChI:   InChI=1/C20H17N3OS2/c1-2-13-7-3-5-9-15(13)23-17(24)11-25-20-19-18(21-12-22-20)14-8-4-6-10-16(14)26-19/h3-10,12H,2,11H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=79.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -7.60843  SlogP: 5.13767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116161  Sterimol/B1: 2.43619  Sterimol/B2: 2.63087  Sterimol/B3: 3.43537
  Sterimol/B4: 7.50176  Sterimol/L: 19.6951 
 
 Surface and Volume Properties
  Accessible surface: 642.674  Positive charged surface: 369.433  Negative charged surface: 267.041  Volume: 349.625
  Hydrophobic surface: 496.818  Hydrophilic surface: 145.856
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.