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IBS-ZINC06758218

 MMsINC code: MMs01968734
Type: Neutral
Formula: C17H25N3O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)C(=O)NCCN(C)C
InChI:   InChI=1/C17H25N3O5S/c1-17(2)8-10-11(9-25-17)26-15(12(10)16(23)24-5)19-14(22)13(21)18-6-7-20(3)4/h6-9H2,1-5H3,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=110.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.469 g/mol  logS: -3.11158  SlogP: 1.26867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263996  Sterimol/B1: 2.68154  Sterimol/B2: 3.90609  Sterimol/B3: 4.28359
  Sterimol/B4: 6.84606  Sterimol/L: 20.2812 
 
 Surface and Volume Properties
  Accessible surface: 668.531  Positive charged surface: 499.516  Negative charged surface: 169.014  Volume: 353.5
  Hydrophobic surface: 480.342  Hydrophilic surface: 188.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01968735
IBS-ZINC06758218