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PUBCHEM-ZINC02032762

 MMsINC code: MMs02859567
Type: Neutral
Formula: C13H24N2O4S
SMILES:   S(CC(=O)NCC(O)=O)C(=O)N(CC(C)C)CC(C)C
InChI:   InChI=1/C13H24N2O4S/c1-9(2)6-15(7-10(3)4)13(19)20-8-11(16)14-5-12(17)18/h9-10H,5-8H2,1-4H3,(H,14,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.411 g/mol  logS: -2.33487  SlogP: 1.6544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046143  Sterimol/B1: 2.22527  Sterimol/B2: 2.35987  Sterimol/B3: 3.66641
  Sterimol/B4: 8.85001  Sterimol/L: 17.2626 
 
 Surface and Volume Properties
  Accessible surface: 565.249  Positive charged surface: 392.879  Negative charged surface: 172.37  Volume: 292.75
  Hydrophobic surface: 310.622  Hydrophilic surface: 254.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02859568
PUBCHEM-ZINC02032762