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PUBCHEM-ZINC05097581

 MMsINC code: MMs03199915
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-/m1/s1

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Potential Energy
Epot(MMFF94)=91.3027 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: 0.0637985  Sterimol/B1: 2.35539  Sterimol/B2: 2.47766  Sterimol/B3: 4.72189
  Sterimol/B4: 9.8566  Sterimol/L: 18.9574 
 
 Surface and Volume Properties
  Accessible surface: 664.717  Positive charged surface: 456.321  Negative charged surface: 208.396  Volume: 363.125
  Hydrophobic surface: 493.99  Hydrophilic surface: 170.727
 
 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.