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IBS-ZINC02275973

 MMsINC code: MMs01821849
Type: Neutral
Formula: C20H32N2O4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)CN(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)

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Potential Energy
Epot(MMFF94)=105.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.552 g/mol  logS: -4.63763  SlogP: 4.10297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111383  Sterimol/B1: 2.51254  Sterimol/B2: 2.90682  Sterimol/B3: 6.97821
  Sterimol/B4: 9.53819  Sterimol/L: 17.9616 
 
 Surface and Volume Properties
  Accessible surface: 729.938  Positive charged surface: 522.473  Negative charged surface: 207.465  Volume: 392.75
  Hydrophobic surface: 543.163  Hydrophilic surface: 186.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01821850
IBS-ZINC02275973