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PUBCHEM-ZINC06411881

 MMsINC code: MMs03715055
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5926 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: 0.0959468  Sterimol/B1: 2.47351  Sterimol/B2: 3.19829  Sterimol/B3: 4.60077
  Sterimol/B4: 5.11572  Sterimol/L: 15.181 
 
 Surface and Volume Properties
  Accessible surface: 510.202  Positive charged surface: 358.439  Negative charged surface: 151.763  Volume: 273.875
  Hydrophobic surface: 272.938  Hydrophilic surface: 237.264
 
 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.