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IFLAB-ZINC05299497

 MMsINC code: MMs02089865
Type: Neutral
Formula: C15H13N3OS2
SMILES:   s1c2ncnc(NC(=O)CSc3ccc(cc3)C)c2cc1
InChI:   InChI=1/C15H13N3OS2/c1-10-2-4-11(5-3-10)21-8-13(19)18-14-12-6-7-20-15(12)17-9-16-14/h2-7,9H,8H2,1H3,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=64.7525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.421 g/mol  logS: -6.35568  SlogP: 3.73052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433677  Sterimol/B1: 2.37723  Sterimol/B2: 2.51224  Sterimol/B3: 3.86117
  Sterimol/B4: 5.88098  Sterimol/L: 18.2812 
 
 Surface and Volume Properties
  Accessible surface: 552.347  Positive charged surface: 289.558  Negative charged surface: 257.502  Volume: 283.875
  Hydrophobic surface: 400.384  Hydrophilic surface: 151.963
 
 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.