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ENAMINE-ZINC06590768

 MMsINC code: MMs01682006
Type: Neutral
Formula: C17H16N2O4S
SMILES:   S1C(Nc2ccc(cc2)C(O)=O)C(=O)N(\C(=C\C=C/C)\C=C)C1=O
InChI:   InChI=1/C17H16N2O4S/c1-3-5-6-13(4-2)19-15(20)14(24-17(19)23)18-12-9-7-11(8-10-12)16(21)22/h3-10,14,18H,2H2,1H3,(H,21,22)/b5-3-,13-6+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -4.88972  SlogP: 3.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323368  Sterimol/B1: 2.44001  Sterimol/B2: 2.95423  Sterimol/B3: 4.11102
  Sterimol/B4: 8.56841  Sterimol/L: 17.6313 
 
 Surface and Volume Properties
  Accessible surface: 587.011  Positive charged surface: 279.798  Negative charged surface: 307.214  Volume: 311.75
  Hydrophobic surface: 319.076  Hydrophilic surface: 267.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01682007
ENAMINE-ZINC06590768