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PUBCHEM-ZINC05138799

 MMsINC code: MMs03210803
Type: Ionized
Formula: C19H29N2O5S-
SMILES:   SCC(C(=O)N1CCCC1(C(=O)C(NC(=O)C1CCCCC1)C)C(=O)[O-])C
InChI:   InChI=1/C19H30N2O5S/c1-12(11-27)17(24)21-10-6-9-19(21,18(25)26)15(22)13(2)20-16(23)14-7-4-3-5-8-14/h12-14,27H,3-11H2,1-2H3,(H,20,23)(H,25,26)/p-1/t12-,13+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.516 g/mol  logS: -4.22359  SlogP: 0.3175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110873  Sterimol/B1: 2.6104  Sterimol/B2: 2.65306  Sterimol/B3: 5.83968
  Sterimol/B4: 7.31803  Sterimol/L: 18.1065 
 
 Surface and Volume Properties
  Accessible surface: 652.799  Positive charged surface: 435.316  Negative charged surface: 217.483  Volume: 374.625
  Hydrophobic surface: 464.076  Hydrophilic surface: 188.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03210802
PUBCHEM-ZINC05138799