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PUBCHEM-ZINC00905390

 MMsINC code: MMs02742527
Type: Neutral
Formula: C17H17N3O2S2
SMILES:   s1cccc1-c1nnc(SCC(OC)=O)n1CCc1ccccc1
InChI:   InChI=1/C17H17N3O2S2/c1-22-15(21)12-24-17-19-18-16(14-8-5-11-23-14)20(17)10-9-13-6-3-2-4-7-13/h2-8,11H,9-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=60.1873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.474 g/mol  logS: -6.04628  SlogP: 3.78077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184781  Sterimol/B1: 2.67132  Sterimol/B2: 2.83071  Sterimol/B3: 6.24764
  Sterimol/B4: 7.18285  Sterimol/L: 16.9839 
 
 Surface and Volume Properties
  Accessible surface: 597.932  Positive charged surface: 349.192  Negative charged surface: 248.74  Volume: 327.875
  Hydrophobic surface: 491.071  Hydrophilic surface: 106.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.