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PUBCHEM-ZINC05477184

 MMsINC code: MMs03280660
Type: Neutral
Formula: C15H21NO5S
SMILES:   s1c(C)c(CC)c(C(OCC)=O)c1NC(=O)CCCC(O)=O
InChI:   InChI=1/C15H21NO5S/c1-4-10-9(3)22-14(13(10)15(20)21-5-2)16-11(17)7-6-8-12(18)19/h4-8H2,1-3H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=45.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -3.21145  SlogP: 2.98899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490773  Sterimol/B1: 2.21866  Sterimol/B2: 4.61413  Sterimol/B3: 4.8161
  Sterimol/B4: 8.25024  Sterimol/L: 17.4022 
 
 Surface and Volume Properties
  Accessible surface: 604.607  Positive charged surface: 396.901  Negative charged surface: 207.706  Volume: 305.25
  Hydrophobic surface: 398.578  Hydrophilic surface: 206.029
 
 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


MMs03280661
PUBCHEM-ZINC05477184