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PUBCHEM-ZINC00326715

 MMsINC code: MMs02655211
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1c2c(ccc1)cccc2)CC
InChI:   InChI=1/C18H17N3O2S/c1-2-21(12-16(22)20-18-19-10-11-24-18)17(23)15-9-5-7-13-6-3-4-8-14(13)15/h3-11H,2,12H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=94.2712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -5.09791  SlogP: 3.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111908  Sterimol/B1: 2.32993  Sterimol/B2: 4.41387  Sterimol/B3: 5.39104
  Sterimol/B4: 6.24222  Sterimol/L: 17.5741 
 
 Surface and Volume Properties
  Accessible surface: 571.296  Positive charged surface: 333.541  Negative charged surface: 231.317  Volume: 317.25
  Hydrophobic surface: 457.284  Hydrophilic surface: 114.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.