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ENAMINE-ZINC04218764

 MMsINC code: MMs01535784
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(CCC(N1C(=O)C2C(CCCC2)C1=O)C(O)=O)C
InChI:   InChI=1/C13H19NO4S/c1-19-7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h8-10H,2-7H2,1H3,(H,17,18)/t8-,9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.47854  SlogP: 1.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157544  Sterimol/B1: 2.12929  Sterimol/B2: 3.7271  Sterimol/B3: 4.49618
  Sterimol/B4: 9.19518  Sterimol/L: 12.4097 
 
 Surface and Volume Properties
  Accessible surface: 498.613  Positive charged surface: 312.864  Negative charged surface: 185.749  Volume: 262.75
  Hydrophobic surface: 319.029  Hydrophilic surface: 179.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01535785
ENAMINE-ZINC04218764