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ASINEX-ZINC00046751

 MMsINC code: MMs00064118
Type: Neutral
Formula: C13H15NO5S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C13H15NO5S/c1-4-19-13(18)11-7(2)8(3)20-12(11)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)=42.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.331 g/mol  logS: -3.23644  SlogP: 2.12094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419308  Sterimol/B1: 2.09987  Sterimol/B2: 2.50169  Sterimol/B3: 4.61419
  Sterimol/B4: 10.3769  Sterimol/L: 15.0968 
 
 Surface and Volume Properties
  Accessible surface: 543.812  Positive charged surface: 304.757  Negative charged surface: 239.055  Volume: 263.875
  Hydrophobic surface: 345.768  Hydrophilic surface: 198.044
 
 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


MMs00064119
ASINEX-ZINC00046751