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IFLAB-ZINC04328755

 MMsINC code: MMs02042150
Type: Neutral
Formula: C17H22N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCCc1ccccc1)NC(=O)C(C)(C)C
InChI:   InChI=1/C17H22N4O2S2/c1-17(2,3)14(23)19-15-20-21-16(25-15)24-11-13(22)18-10-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,22)(H,19,20,23)

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Potential Energy
Epot(MMFF94)=62.6525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.521 g/mol  logS: -5.76293  SlogP: 2.97367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234111  Sterimol/B1: 1.97642  Sterimol/B2: 3.62112  Sterimol/B3: 3.62719
  Sterimol/B4: 6.52597  Sterimol/L: 23.0289 
 
 Surface and Volume Properties
  Accessible surface: 684.889  Positive charged surface: 388.568  Negative charged surface: 296.321  Volume: 354.375
  Hydrophobic surface: 465.402  Hydrophilic surface: 219.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.