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ASINEX-ZINC04356423

 MMsINC code: MMs00327135
Type: Neutral
Formula: C16H31N3O4S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)N)C
InChI:   InChI=1/C16H31N3O4S/c1-10(2)9-12(13(17)20)18-14(21)11(7-8-24-6)19-15(22)23-16(3,4)5/h10-12H,7-9H2,1-6H3,(H2,17,20)(H,18,21)(H,19,22)/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.507 g/mol  logS: -4.02576  SlogP: 1.649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123915  Sterimol/B1: 2.32096  Sterimol/B2: 4.41612  Sterimol/B3: 7.20702
  Sterimol/B4: 7.30017  Sterimol/L: 16.029 
 
 Surface and Volume Properties
  Accessible surface: 653.89  Positive charged surface: 433.348  Negative charged surface: 220.542  Volume: 357.875
  Hydrophobic surface: 371.426  Hydrophilic surface: 282.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.