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PUBCHEM-ZINC06256768

 MMsINC code: MMs03642287
Type: Neutral
Formula: C16H29N3O4S
SMILES:   S(CCC(N)C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(O)=O)C
InChI:   InChI=1/C16H29N3O4S/c1-10(2)13(16(22)23)18-14(20)11-4-7-19(8-5-11)15(21)12(17)6-9-24-3/h10-13H,4-9,17H2,1-3H3,(H,18,20)(H,22,23)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.491 g/mol  logS: -1.75015  SlogP: 0.5308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754203  Sterimol/B1: 2.72498  Sterimol/B2: 4.58566  Sterimol/B3: 5.44747
  Sterimol/B4: 6.10531  Sterimol/L: 17.4275 
 
 Surface and Volume Properties
  Accessible surface: 634.542  Positive charged surface: 433.407  Negative charged surface: 201.134  Volume: 345.25
  Hydrophobic surface: 370.55  Hydrophilic surface: 263.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03642288
PUBCHEM-ZINC06256768