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ENAMINE-ZINC05017985

 MMsINC code: MMs01575397
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(C)c2ccccc2)[nH]n1
InChI:   InChI=1/C16H16N4OS2/c1-11(12-6-3-2-4-7-12)17-14(21)10-23-16-18-15(19-20-16)13-8-5-9-22-13/h2-9,11H,10H2,1H3,(H,17,21)(H,18,19,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=58.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -6.18241  SlogP: 3.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341551  Sterimol/B1: 2.23018  Sterimol/B2: 3.44401  Sterimol/B3: 4.90652
  Sterimol/B4: 7.04368  Sterimol/L: 18.1179 
 
 Surface and Volume Properties
  Accessible surface: 615.888  Positive charged surface: 324.722  Negative charged surface: 291.166  Volume: 314.75
  Hydrophobic surface: 439.96  Hydrophilic surface: 175.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.