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IFLAB-ZINC04358336

 MMsINC code: MMs02047088
Type: Neutral
Formula: C19H18N4O2S2
SMILES:   s1c(-c2nnc(SCC(=O)Nc3ccc(cc3)C(=O)C)cc2)c(nc1C)C
InChI:   InChI=1/C19H18N4O2S2/c1-11-19(27-13(3)20-11)16-8-9-18(23-22-16)26-10-17(25)21-15-6-4-14(5-7-15)12(2)24/h4-9H,10H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=110.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.511 g/mol  logS: -5.30021  SlogP: 4.15034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00874208  Sterimol/B1: 2.19954  Sterimol/B2: 2.33801  Sterimol/B3: 3.11196
  Sterimol/B4: 6.98232  Sterimol/L: 23.1127 
 
 Surface and Volume Properties
  Accessible surface: 677.236  Positive charged surface: 367.552  Negative charged surface: 309.684  Volume: 360.25
  Hydrophobic surface: 515.809  Hydrophilic surface: 161.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.