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PUBCHEM-ZINC05761234

 MMsINC code: MMs03374474
Type: Neutral
Formula: C14H18N2O4S
SMILES:   S(\C=C\NC(=O)C)C=1CC2N(C(=O)C2C(C)C)C=1C(O)=O
InChI:   InChI=1/C14H18N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h4-5,7,9,11H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -2.79474  SlogP: 1.5098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810912  Sterimol/B1: 2.49064  Sterimol/B2: 3.49683  Sterimol/B3: 5.47358
  Sterimol/B4: 5.74047  Sterimol/L: 16.299 
 
 Surface and Volume Properties
  Accessible surface: 532.906  Positive charged surface: 280.379  Negative charged surface: 215.269  Volume: 278.875
  Hydrophobic surface: 285.089  Hydrophilic surface: 247.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03374475
PUBCHEM-ZINC05761234