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IBS-ZINC02275973

 MMsINC code: MMs01821850
Type: Ionized
Formula: C20H33N2O4S+
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)C[NH+](CCCC)CC
InChI:   InChI=1/C20H32N2O4S/c1-6-9-10-22(7-2)12-16(23)21-18-17(19(24)25-8-3)14-11-20(4,5)26-13-15(14)27-18/h6-13H2,1-5H3,(H,21,23)/p+1

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Potential Energy
Epot(MMFF94)=58.5646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.56 g/mol  logS: -4.61324  SlogP: 2.68587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110821  Sterimol/B1: 2.50781  Sterimol/B2: 3.32  Sterimol/B3: 7.64819
  Sterimol/B4: 8.7367  Sterimol/L: 18.2671 
 
 Surface and Volume Properties
  Accessible surface: 731.704  Positive charged surface: 542.163  Negative charged surface: 189.541  Volume: 403
  Hydrophobic surface: 547.723  Hydrophilic surface: 183.981
 
 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:


MMs01821849
IBS-ZINC02275973