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COMGENEX-ZINC04571762

 MMsINC code: MMs01147303
Type: Neutral
Formula: C20H34N2O4S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCCOCC)C(OCC)=O
InChI:   InChI=1/C20H34N2O4S/c1-5-9-11-16(6-2)19(23)22(12-10-13-25-7-3)14-18-21-17(15-27-18)20(24)26-8-4/h15-16H,5-14H2,1-4H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=49.1512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.568 g/mol  logS: -4.13173  SlogP: 4.5578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128026  Sterimol/B1: 2.35754  Sterimol/B2: 5.17144  Sterimol/B3: 7.04062
  Sterimol/B4: 8.49684  Sterimol/L: 17.5049 
 
 Surface and Volume Properties
  Accessible surface: 743.915  Positive charged surface: 533.861  Negative charged surface: 210.055  Volume: 406.375
  Hydrophobic surface: 582.416  Hydrophilic surface: 161.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.