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ENAMINE-ZINC03313786

 MMsINC code: MMs01365597
Type: Neutral
Formula: C15H16N4O3S3
SMILES:   S1S\C(\N=C1SC(C(=O)Nc1ccc(NC(=O)C)cc1)C)=N\C(=O)C
InChI:   InChI=1/C15H16N4O3S3/c1-8(23-15-19-14(24-25-15)17-10(3)21)13(22)18-12-6-4-11(5-7-12)16-9(2)20/h4-8H,1-3H3,(H,16,20)(H,18,22)/b17-14-/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=86.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.516 g/mol  logS: -6.83078  SlogP: 3.3587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0186313  Sterimol/B1: 2.38443  Sterimol/B2: 4.09142  Sterimol/B3: 4.5254
  Sterimol/B4: 5.50856  Sterimol/L: 20.3604 
 
 Surface and Volume Properties
  Accessible surface: 647.803  Positive charged surface: 322.938  Negative charged surface: 324.865  Volume: 335.5
  Hydrophobic surface: 443.841  Hydrophilic surface: 203.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.