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IBS-ZINC06662359

 MMsINC code: MMs01962714
Type: Neutral
Formula: C15H22N2O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)NCCO
InChI:   InChI=1/C15H22N2O5S/c1-4-21-13(19)11-9-7-15(2,3)22-8-10(9)23-12(11)17-14(20)16-5-6-18/h18H,4-8H2,1-3H3,(H2,16,17,20)

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Potential Energy
Epot(MMFF94)=64.3006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.416 g/mol  logS: -3.00701  SlogP: 2.15627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571818  Sterimol/B1: 2.42932  Sterimol/B2: 2.52953  Sterimol/B3: 4.71363
  Sterimol/B4: 10.0778  Sterimol/L: 16.7613 
 
 Surface and Volume Properties
  Accessible surface: 603.813  Positive charged surface: 427.947  Negative charged surface: 175.866  Volume: 310.625
  Hydrophobic surface: 386.33  Hydrophilic surface: 217.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.