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PUBCHEM-ZINC05833554

 MMsINC code: MMs03406771
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S1C(CO)C(O)CC1N1C=C(\C=C\C)C(=O)NC1=O
InChI:   InChI=1/C12H16N2O4S/c1-2-3-7-5-14(12(18)13-11(7)17)10-4-8(16)9(6-15)19-10/h2-3,5,8-10,15-16H,4,6H2,1H3,(H,13,17,18)/b3-2+/t8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.27487  SlogP: 0.183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685906  Sterimol/B1: 3.19975  Sterimol/B2: 3.52453  Sterimol/B3: 4.11478
  Sterimol/B4: 4.45141  Sterimol/L: 15.694 
 
 Surface and Volume Properties
  Accessible surface: 489.626  Positive charged surface: 326.254  Negative charged surface: 163.372  Volume: 249.125
  Hydrophobic surface: 272.589  Hydrophilic surface: 217.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.