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AURORAFEINCHEMIE-ZINC02404520

 MMsINC code: MMs00453113
Type: Ionized
Formula: C11H21N2O3S-
SMILES:   S(CCC(NC(=O)NCCCCC)C(=O)[O-])C
InChI:   InChI=1/C11H22N2O3S/c1-3-4-5-7-12-11(16)13-9(10(14)15)6-8-17-2/h9H,3-8H2,1-2H3,(H,14,15)(H2,12,13,16)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.83675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.366 g/mol  logS: -2.61369  SlogP: 0.3474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039156  Sterimol/B1: 3.06092  Sterimol/B2: 3.27661  Sterimol/B3: 5.0734
  Sterimol/B4: 6.25155  Sterimol/L: 15.9117 
 
 Surface and Volume Properties
  Accessible surface: 543.546  Positive charged surface: 354.115  Negative charged surface: 189.431  Volume: 259.875
  Hydrophobic surface: 342.702  Hydrophilic surface: 200.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00453112
AURORAFEINCHEMIE-ZINC02404520