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ASINEX-ZINC04436983

 MMsINC code: MMs00336126
Type: Neutral
Formula: C15H19NO6S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)CCC(O)=O
InChI:   InChI=1/C15H19NO6S/c1-15(2)6-8-9(7-22-15)23-13(12(8)14(20)21-3)16-10(17)4-5-11(18)19/h4-7H2,1-3H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=69.7629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.384 g/mol  logS: -2.8008  SlogP: 2.45567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411357  Sterimol/B1: 2.86599  Sterimol/B2: 3.87959  Sterimol/B3: 4.54327
  Sterimol/B4: 6.5594  Sterimol/L: 17.7241 
 
 Surface and Volume Properties
  Accessible surface: 581.186  Positive charged surface: 388.364  Negative charged surface: 192.822  Volume: 300
  Hydrophobic surface: 352.117  Hydrophilic surface: 229.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00336127
ASINEX-ZINC04436983