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PUBCHEM-ZINC06734926

 MMsINC code: MMs03849425
Type: Neutral
Formula: C14H27N3O4S
SMILES:   S(CCC(NC(=O)NCCCN1CCOCC1)C(OC)=O)C
InChI:   InChI=1/C14H27N3O4S/c1-20-13(18)12(4-11-22-2)16-14(19)15-5-3-6-17-7-9-21-10-8-17/h12H,3-11H2,1-2H3,(H2,15,16,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=34.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.453 g/mol  logS: -1.59729  SlogP: 0.3026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0484353  Sterimol/B1: 2.08908  Sterimol/B2: 3.53457  Sterimol/B3: 4.02395
  Sterimol/B4: 10.6501  Sterimol/L: 17.588 
 
 Surface and Volume Properties
  Accessible surface: 651.933  Positive charged surface: 517.214  Negative charged surface: 134.719  Volume: 323.875
  Hydrophobic surface: 510.155  Hydrophilic surface: 141.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03849426
PUBCHEM-ZINC06734926