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PUBCHEM-ZINC05138732

 MMsINC code: MMs03210736
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9272 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: 0.0957634  Sterimol/B1: 3.91497  Sterimol/B2: 4.57356  Sterimol/B3: 5.59605
  Sterimol/B4: 5.74135  Sterimol/L: 17.2597 
 
 Surface and Volume Properties
  Accessible surface: 645.776  Positive charged surface: 429.548  Negative charged surface: 216.228  Volume: 377.875
  Hydrophobic surface: 457.396  Hydrophilic surface: 188.38
 
 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:


MMs03210735
PUBCHEM-ZINC05138732