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IFLAB-ZINC05299499

 MMsINC code: MMs02089867
Type: Neutral
Formula: C16H15N3OS2
SMILES:   s1c2ncnc(NC(=O)CCSc3ccc(cc3)C)c2cc1
InChI:   InChI=1/C16H15N3OS2/c1-11-2-4-12(5-3-11)21-9-7-14(20)19-15-13-6-8-22-16(13)18-10-17-15/h2-6,8,10H,7,9H2,1H3,(H,17,18,19,20)

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Potential Energy
Epot(MMFF94)=50.8255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -6.2376  SlogP: 4.12062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00526776  Sterimol/B1: 2.37794  Sterimol/B2: 2.51225  Sterimol/B3: 4.07353
  Sterimol/B4: 5.43785  Sterimol/L: 19.5176 
 
 Surface and Volume Properties
  Accessible surface: 581.146  Positive charged surface: 312.449  Negative charged surface: 263.133  Volume: 301.25
  Hydrophobic surface: 433.784  Hydrophilic surface: 147.362
 
 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.