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NCID-ZINC05023090

 MMsINC code: MMs02429169
Type: Neutral
Formula: C16H30N4O6S2
SMILES:   S(SCC(NC(=O)C(N)C(C)C)C(O)=O)CC(NC(=O)C(N)C(C)C)C(O)=O
InChI:   InChI=1/C16H30N4O6S2/c1-7(2)11(17)13(21)19-9(15(23)24)5-27-28-6-10(16(25)26)20-14(22)12(18)8(3)4/h7-12H,5-6,17-18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t9-,10+,11+,12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.57 g/mol  logS: -2.86726  SlogP: -0.5268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120301  Sterimol/B1: 3.10668  Sterimol/B2: 3.58131  Sterimol/B3: 4.31643
  Sterimol/B4: 9.44477  Sterimol/L: 15.1943 
 
 Surface and Volume Properties
  Accessible surface: 677.117  Positive charged surface: 441.947  Negative charged surface: 235.171  Volume: 391.375
  Hydrophobic surface: 269.002  Hydrophilic surface: 408.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.