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PUBCHEM-ZINC05853242

 MMsINC code: MMs03418100
Type: Neutral
Formula: C11H14N2O4S
SMILES:   S1C(CO)C(O)CC1N1C=C(C=C)C(=O)NC1=O
InChI:   InChI=1/C11H14N2O4S/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h2,4,7-9,14-15H,1,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.309 g/mol  logS: -1.94447  SlogP: -0.2071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092079  Sterimol/B1: 3.54792  Sterimol/B2: 3.56926  Sterimol/B3: 3.97626
  Sterimol/B4: 4.10907  Sterimol/L: 14.5361 
 
 Surface and Volume Properties
  Accessible surface: 459.584  Positive charged surface: 291.527  Negative charged surface: 168.057  Volume: 232.375
  Hydrophobic surface: 214.537  Hydrophilic surface: 245.047
 
 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.