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NCID-ZINC04683026

 MMsINC code: MMs02392660
Type: Neutral
Formula: C14H25NO5S
SMILES:   S(CCC(N(C(=O)C)CCC(OCC)=O)C(OCC)=O)C
InChI:   InChI=1/C14H25NO5S/c1-5-19-13(17)7-9-15(11(3)16)12(8-10-21-4)14(18)20-6-2/h12H,5-10H2,1-4H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=47.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.422 g/mol  logS: -2.21081  SlogP: 1.4729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156898  Sterimol/B1: 2.87988  Sterimol/B2: 5.97794  Sterimol/B3: 6.15266
  Sterimol/B4: 7.68926  Sterimol/L: 15.278 
 
 Surface and Volume Properties
  Accessible surface: 619.008  Positive charged surface: 415.858  Negative charged surface: 203.149  Volume: 311.625
  Hydrophobic surface: 452.986  Hydrophilic surface: 166.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.