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OTAVA-ZINC05031830

 MMsINC code: MMs02588107
Type: Neutral
Formula: C13H15NO5S
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)\C=C/C(O)=O
InChI:   InChI=1/C13H15NO5S/c1-4-8-7(2)20-12(11(8)13(18)19-3)14-9(15)5-6-10(16)17/h5-6H,4H2,1-3H3,(H,14,15)(H,16,17)/b6-5-

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Potential Energy
Epot(MMFF94)=72.5997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.331 g/mol  logS: -3.42445  SlogP: 1.98479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574973  Sterimol/B1: 2.12726  Sterimol/B2: 4.34419  Sterimol/B3: 4.92021
  Sterimol/B4: 6.48298  Sterimol/L: 14.9377 
 
 Surface and Volume Properties
  Accessible surface: 526.542  Positive charged surface: 325.091  Negative charged surface: 201.45  Volume: 264.875
  Hydrophobic surface: 356.553  Hydrophilic surface: 169.989
 
 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.