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PUBCHEM-ZINC06213657

 MMsINC code: MMs03616969
Type: Neutral
Formula: C13H23N3O5S
SMILES:   SCC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)C)CC(O)=O
InChI:   InChI=1/C13H23N3O5S/c1-6(2)11(14)13(21)15-7(3)12(20)16-8(4-10(18)19)9(17)5-22/h6-8,11,22H,4-5,14H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)/t7-,8+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.409 g/mol  logS: -1.88257  SlogP: -1.0672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0796785  Sterimol/B1: 2.1964  Sterimol/B2: 4.66423  Sterimol/B3: 5.39291
  Sterimol/B4: 6.81296  Sterimol/L: 15.2308 
 
 Surface and Volume Properties
  Accessible surface: 586.162  Positive charged surface: 356.963  Negative charged surface: 229.199  Volume: 305.375
  Hydrophobic surface: 254.749  Hydrophilic surface: 331.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.