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PUBCHEM-ZINC06563652

 MMsINC code: MMs03797686
Type: Neutral
Formula: C14H28N2O3S
SMILES:   S(CCC(NC(=O)NC(CCCC(C)C)C)C(O)=O)C
InChI:   InChI=1/C14H28N2O3S/c1-10(2)6-5-7-11(3)15-14(19)16-12(13(17)18)8-9-20-4/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.97908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.455 g/mol  logS: -3.71089  SlogP: 2.7067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114107  Sterimol/B1: 3.34314  Sterimol/B2: 4.75764  Sterimol/B3: 4.95088
  Sterimol/B4: 5.95382  Sterimol/L: 17.262 
 
 Surface and Volume Properties
  Accessible surface: 616.272  Positive charged surface: 422.747  Negative charged surface: 193.525  Volume: 313.25
  Hydrophobic surface: 389.477  Hydrophilic surface: 226.795
 
 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


MMs03797687
PUBCHEM-ZINC06563652