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ASINEX-ZINC04954514

 MMsINC code: MMs00412796
Type: Ionized
Formula: C20H31N2O5S+
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)CCC[NH+]1CCOCC1
InChI:   InChI=1/C20H30N2O5S/c1-4-26-19(24)17-14-12-20(2,3)27-13-15(14)28-18(17)21-16(23)6-5-7-22-8-10-25-11-9-22/h4-13H2,1-3H3,(H,21,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.543 g/mol  logS: -3.617  SlogP: 1.67627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315359  Sterimol/B1: 2.44481  Sterimol/B2: 2.57638  Sterimol/B3: 4.16523
  Sterimol/B4: 9.55401  Sterimol/L: 20.4704 
 
 Surface and Volume Properties
  Accessible surface: 713.305  Positive charged surface: 552.875  Negative charged surface: 160.43  Volume: 398.25
  Hydrophobic surface: 540.159  Hydrophilic surface: 173.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00412795
ASINEX-ZINC04954514