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AURORAFEINCHEMIE-ZINC04301488

 MMsINC code: MMs00469394
Type: Ionized
Formula: C14H23N2O3S-
SMILES:   S(CCC(NC(=O)NCCC=1CCCCC=1)C(=O)[O-])C
InChI:   InChI=1/C14H24N2O3S/c1-20-10-8-12(13(17)18)16-14(19)15-9-7-11-5-3-2-4-6-11/h5,12H,2-4,6-10H2,1H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.46404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.415 g/mol  logS: -3.02162  SlogP: 1.0477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677695  Sterimol/B1: 2.45349  Sterimol/B2: 3.2422  Sterimol/B3: 3.96633
  Sterimol/B4: 8.96587  Sterimol/L: 16.1545 
 
 Surface and Volume Properties
  Accessible surface: 578.228  Positive charged surface: 379.493  Negative charged surface: 198.735  Volume: 293.25
  Hydrophobic surface: 385.227  Hydrophilic surface: 193.001
 
 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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MMs00469393
AURORAFEINCHEMIE-ZINC04301488