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COMGENEX-ZINC06837297

 MMsINC code: MMs01215638
Type: Neutral
Formula: C17H21N3O3S2
SMILES:   s1c(nnc1SCCCC(OCC)=O)NC(=O)CCc1ccccc1
InChI:   InChI=1/C17H21N3O3S2/c1-2-23-15(22)9-6-12-24-17-20-19-16(25-17)18-14(21)11-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=41.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -5.67868  SlogP: 3.54477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0159957  Sterimol/B1: 2.0651  Sterimol/B2: 3.61733  Sterimol/B3: 3.61932
  Sterimol/B4: 7.22851  Sterimol/L: 25.3417 
 
 Surface and Volume Properties
  Accessible surface: 702.61  Positive charged surface: 413.858  Negative charged surface: 288.752  Volume: 351.375
  Hydrophobic surface: 501.911  Hydrophilic surface: 200.699
 
 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.