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PUBCHEM-ZINC05978196

 MMsINC code: MMs03473545
Type: Neutral
Formula: C13H26N2O3S
SMILES:   S(CCC(NC(=O)NC(CCCCC)C)C(O)=O)C
InChI:   InChI=1/C13H26N2O3S/c1-4-5-6-7-10(2)14-13(18)15-11(12(16)17)8-9-19-3/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.428 g/mol  logS: -3.19567  SlogP: 2.4607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108534  Sterimol/B1: 2.49239  Sterimol/B2: 4.89843  Sterimol/B3: 5.4227
  Sterimol/B4: 5.75464  Sterimol/L: 17.2384 
 
 Surface and Volume Properties
  Accessible surface: 601.516  Positive charged surface: 411.855  Negative charged surface: 189.662  Volume: 293.125
  Hydrophobic surface: 386.745  Hydrophilic surface: 214.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03473546
PUBCHEM-ZINC05978196