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IFLAB-ZINC04087917

 MMsINC code: MMs02015382
Type: Neutral
Formula: C18H22N4O2S2
SMILES:   s1c(nnc1SCC(=O)N1CCCCC1)NC(=O)CCc1ccccc1
InChI:   InChI=1/C18H22N4O2S2/c23-15(10-9-14-7-3-1-4-8-14)19-17-20-21-18(26-17)25-13-16(24)22-11-5-2-6-12-22/h1,3-4,7-8H,2,5-6,9-13H2,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=52.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.532 g/mol  logS: -5.68034  SlogP: 3.21397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020982  Sterimol/B1: 3.54517  Sterimol/B2: 3.65776  Sterimol/B3: 3.71576
  Sterimol/B4: 6.12209  Sterimol/L: 22.9875 
 
 Surface and Volume Properties
  Accessible surface: 685.439  Positive charged surface: 412.613  Negative charged surface: 272.826  Volume: 358.25
  Hydrophobic surface: 517.337  Hydrophilic surface: 168.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.