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IBS-ZINC04785602

 MMsINC code: MMs01893063
Type: Ionized
Formula: C18H29N2O4S+
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C18H28N2O4S/c1-7-23-16(22)14-11-8-18(5,6)24-10-12(11)25-15(14)20-13(21)9-19-17(2,3)4/h19H,7-10H2,1-6H3,(H,20,21)/p+1

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Potential Energy
Epot(MMFF94)=63.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.506 g/mol  logS: -4.09251  SlogP: 2.34287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045931  Sterimol/B1: 2.57649  Sterimol/B2: 2.69608  Sterimol/B3: 4.29369
  Sterimol/B4: 9.68289  Sterimol/L: 18.1021 
 
 Surface and Volume Properties
  Accessible surface: 661.24  Positive charged surface: 472.726  Negative charged surface: 188.515  Volume: 365.75
  Hydrophobic surface: 460.926  Hydrophilic surface: 200.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01893062
IBS-ZINC04785602