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PUBCHEM-ZINC04458728

 MMsINC code: MMs03122139
Type: Neutral
Formula: C17H27N3O5S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC(OCC)=O)CCCOCC)C
InChI:   InChI=1/C17H27N3O5S/c1-4-24-10-6-9-20(15(22)7-8-16(23)25-5-2)11-14(21)19-17-18-13(3)12-26-17/h12H,4-11H2,1-3H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=44.4069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.485 g/mol  logS: -2.60915  SlogP: 1.98852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489383  Sterimol/B1: 2.26017  Sterimol/B2: 3.59457  Sterimol/B3: 3.9472
  Sterimol/B4: 13.8078  Sterimol/L: 19.2038 
 
 Surface and Volume Properties
  Accessible surface: 734.218  Positive charged surface: 512.759  Negative charged surface: 221.459  Volume: 365.625
  Hydrophobic surface: 542.051  Hydrophilic surface: 192.167
 
 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.