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CHEMBRIDGE-ZINC02767158

 MMsINC code: MMs00715871
Type: Neutral
Formula: C12H14N2O4S
SMILES:   s1c(C)c(CC)c(C(=O)N)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C12H14N2O4S/c1-3-7-6(2)19-12(10(7)11(13)18)14-8(15)4-5-9(16)17/h4-5H,3H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/b5-4+

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Potential Energy
Epot(MMFF94)=29.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -3.29484  SlogP: 1.29709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431502  Sterimol/B1: 2.08741  Sterimol/B2: 4.4632  Sterimol/B3: 4.69973
  Sterimol/B4: 5.40465  Sterimol/L: 16.1623 
 
 Surface and Volume Properties
  Accessible surface: 502.603  Positive charged surface: 284.044  Negative charged surface: 218.559  Volume: 248.625
  Hydrophobic surface: 247.479  Hydrophilic surface: 255.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00715872
CHEMBRIDGE-ZINC02767158