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NCID-ZINC04762882

 MMsINC code: MMs02401551
Type: Neutral
Formula: C16H31N3O4S
SMILES:   S(CCC(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(=O)N)C
InChI:   InChI=1/C16H31N3O4S/c1-10(2)9-12(19-15(22)23-16(3,4)5)14(21)18-11(13(17)20)7-8-24-6/h10-12H,7-9H2,1-6H3,(H2,17,20)(H,18,21)(H,19,22)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=62.3065 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: 0.0664157  Sterimol/B1: 2.05272  Sterimol/B2: 3.49653  Sterimol/B3: 5.32402
  Sterimol/B4: 8.50926  Sterimol/L: 17.7591 
 
 Surface and Volume Properties
  Accessible surface: 646.847  Positive charged surface: 420.925  Negative charged surface: 225.922  Volume: 357.375
  Hydrophobic surface: 367.248  Hydrophilic surface: 279.599
 
 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.