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ENAMINE-ZINC05017764

 MMsINC code: MMs01575340
Type: Neutral
Formula: C15H14N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2cc(ccc2)C)[nH]n1
InChI:   InChI=1/C15H14N4OS2/c1-10-4-2-5-11(8-10)16-13(20)9-22-15-17-14(18-19-15)12-6-3-7-21-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=69.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.436 g/mol  logS: -6.38508  SlogP: 3.57242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140003  Sterimol/B1: 2.30272  Sterimol/B2: 3.22061  Sterimol/B3: 3.52803
  Sterimol/B4: 6.90936  Sterimol/L: 18.9126 
 
 Surface and Volume Properties
  Accessible surface: 584.354  Positive charged surface: 313.738  Negative charged surface: 270.616  Volume: 296
  Hydrophobic surface: 422.165  Hydrophilic surface: 162.189
 
 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.