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COMGENEX-ZINC06833717

 MMsINC code: MMs01213007
Type: Neutral
Formula: C17H21N3O4S2
SMILES:   s1c(nnc1SCCCC(OCC)=O)NC(=O)COCc1ccccc1
InChI:   InChI=1/C17H21N3O4S2/c1-2-24-15(22)9-6-10-25-17-20-19-16(26-17)18-14(21)12-23-11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=61.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.504 g/mol  logS: -5.87793  SlogP: 3.3952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0162946  Sterimol/B1: 3.08437  Sterimol/B2: 3.6177  Sterimol/B3: 3.61819
  Sterimol/B4: 8.58932  Sterimol/L: 23.4078 
 
 Surface and Volume Properties
  Accessible surface: 730.306  Positive charged surface: 441.583  Negative charged surface: 288.724  Volume: 359.25
  Hydrophobic surface: 513.291  Hydrophilic surface: 217.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.