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ASINEX-ZINC04905011

 MMsINC code: MMs00400688
Type: Ionized
Formula: C13H16NO5S-
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)CCC(=O)[O-]
InChI:   InChI=1/C13H17NO5S/c1-4-8-7(2)20-12(11(8)13(18)19-3)14-9(15)5-6-10(16)17/h4-6H2,1-3H3,(H,14,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=19.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.339 g/mol  logS: -2.94292  SlogP: 0.87409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339011  Sterimol/B1: 2.13411  Sterimol/B2: 3.68996  Sterimol/B3: 5.52184
  Sterimol/B4: 5.77441  Sterimol/L: 16.0165 
 
 Surface and Volume Properties
  Accessible surface: 526.212  Positive charged surface: 330.888  Negative charged surface: 195.324  Volume: 266.375
  Hydrophobic surface: 343.611  Hydrophilic surface: 182.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00400687
ASINEX-ZINC04905011