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ENAMINE-ZINC05017377

 MMsINC code: MMs01575176
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NCc2ccc(cc2)C)[nH]n1
InChI:   InChI=1/C16H16N4OS2/c1-11-4-6-12(7-5-11)9-17-14(21)10-23-16-18-15(19-20-16)13-3-2-8-22-13/h2-8H,9-10H2,1H3,(H,17,21)(H,18,19,20)

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Potential Energy
Epot(MMFF94)=52.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -6.32912  SlogP: 3.51652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303247  Sterimol/B1: 3.61656  Sterimol/B2: 3.61917  Sterimol/B3: 3.64062
  Sterimol/B4: 7.55817  Sterimol/L: 18.777 
 
 Surface and Volume Properties
  Accessible surface: 630.95  Positive charged surface: 345.915  Negative charged surface: 285.035  Volume: 317.125
  Hydrophobic surface: 458.13  Hydrophilic surface: 172.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.