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PUBCHEM-ZINC06412405

 MMsINC code: MMs03715591
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S1C(CO)C(O)CC1N1C=C(C(CC)C)C(=O)NC1=O
InChI:   InChI=1/C13H20N2O4S/c1-3-7(2)8-5-15(13(19)14-12(8)18)11-4-9(17)10(6-16)20-11/h5,7,9-11,16-17H,3-4,6H2,1-2H3,(H,14,18,19)/t7-,9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=29.7012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -2.68781  SlogP: 0.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824599  Sterimol/B1: 2.94542  Sterimol/B2: 3.32331  Sterimol/B3: 3.78879
  Sterimol/B4: 4.82523  Sterimol/L: 15.3538 
 
 Surface and Volume Properties
  Accessible surface: 513.768  Positive charged surface: 359.332  Negative charged surface: 154.436  Volume: 274.125
  Hydrophobic surface: 274.433  Hydrophilic surface: 239.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.