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NCID-ZINC04761112

 MMsINC code: MMs02401494
Type: Neutral
Formula: C16H31N3O4S
SMILES:   S(CCC(NC(=O)C(NC(OC(C)(C)C)=O)C(CC)C)C(=O)N)C
InChI:   InChI=1/C16H31N3O4S/c1-7-10(2)12(19-15(22)23-16(3,4)5)14(21)18-11(13(17)20)8-9-24-6/h10-12H,7-9H2,1-6H3,(H2,17,20)(H,18,21)(H,19,22)/t10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=68.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.507 g/mol  logS: -3.71231  SlogP: 1.649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144099  Sterimol/B1: 2.1365  Sterimol/B2: 4.81853  Sterimol/B3: 7.13997
  Sterimol/B4: 7.26096  Sterimol/L: 15.5409 
 
 Surface and Volume Properties
  Accessible surface: 651.866  Positive charged surface: 433.252  Negative charged surface: 218.614  Volume: 356.75
  Hydrophobic surface: 381.63  Hydrophilic surface: 270.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.