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ANALYTICONDISCOVERY-ZINC03839581

 MMsINC code: MMs00026666
Type: Neutral
Formula: C15H24N2O4S
SMILES:   S(CC)C1CCN(C(=O)C2CCN(CC2)C(=O)C)C1C(O)=O
InChI:   InChI=1/C15H24N2O4S/c1-3-22-12-6-9-17(13(12)15(20)21)14(19)11-4-7-16(8-5-11)10(2)18/h11-13H,3-9H2,1-2H3,(H,20,21)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.433 g/mol  logS: -1.70546  SlogP: 1.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509366  Sterimol/B1: 2.45699  Sterimol/B2: 2.76577  Sterimol/B3: 4.03229
  Sterimol/B4: 6.91192  Sterimol/L: 17.8339 
 
 Surface and Volume Properties
  Accessible surface: 576.699  Positive charged surface: 402.166  Negative charged surface: 174.534  Volume: 310.25
  Hydrophobic surface: 390.489  Hydrophilic surface: 186.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00026667
ANALYTICONDISCOVERY-ZINC03839581