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PUBCHEM-ZINC05097582

 MMsINC code: MMs03199916
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CCC)C
InChI:   InChI=1/C18H31N3O2S/c1-7-8-21(16(23)9-13(2)10-18(4,5)6)12-15(22)20-17-19-11-14(3)24-17/h11,13H,7-10,12H2,1-6H3,(H,19,20,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=90.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -5.26774  SlogP: 4.09102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853831  Sterimol/B1: 2.40161  Sterimol/B2: 2.45115  Sterimol/B3: 5.16535
  Sterimol/B4: 10.1407  Sterimol/L: 18.3804 
 
 Surface and Volume Properties
  Accessible surface: 664.663  Positive charged surface: 452.841  Negative charged surface: 211.821  Volume: 363.5
  Hydrophobic surface: 495.12  Hydrophilic surface: 169.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.