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CHEMBRIDGE-ZINC03001583

 MMsINC code: MMs00750111
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(CCC(NC(=O)/C(/NC(=O)C)=C/c1ccccc1)C(O)=O)C
InChI:   InChI=1/C16H20N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,10,13H,8-9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/b14-10+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -3.4718  SlogP: 1.4861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906166  Sterimol/B1: 3.11626  Sterimol/B2: 4.14604  Sterimol/B3: 4.45913
  Sterimol/B4: 6.88148  Sterimol/L: 14.9547 
 
 Surface and Volume Properties
  Accessible surface: 542.089  Positive charged surface: 325.45  Negative charged surface: 216.639  Volume: 313.125
  Hydrophobic surface: 360.08  Hydrophilic surface: 182.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00750112
CHEMBRIDGE-ZINC03001583