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PUBCHEM-ZINC02737392

 MMsINC code: MMs02913755
Type: Neutral
Formula: C15H22N2O4S
SMILES:   s1c(C(=O)N)c(C)c(C(OCC)=O)c1NC(=O)C(CC)CC
InChI:   InChI=1/C15H22N2O4S/c1-5-9(6-2)13(19)17-14-10(15(20)21-7-3)8(4)11(22-14)12(16)18/h9H,5-7H2,1-4H3,(H2,16,18)(H,17,19)

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Potential Energy
Epot(MMFF94)=59.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -4.26777  SlogP: 2.70682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954184  Sterimol/B1: 2.55665  Sterimol/B2: 5.16792  Sterimol/B3: 6.00866
  Sterimol/B4: 7.67415  Sterimol/L: 13.9151 
 
 Surface and Volume Properties
  Accessible surface: 589.244  Positive charged surface: 375.248  Negative charged surface: 213.996  Volume: 304.75
  Hydrophobic surface: 371.846  Hydrophilic surface: 217.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.