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PUBCHEM-ZINC04916015

 MMsINC code: MMs03183260
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(C)(C)C)C(=O)CCC1CCCC1)C
InChI:   InChI=1/C18H29N3O2S/c1-13-12-24-17(19-13)20-15(22)11-21(18(2,3)4)16(23)10-9-14-7-5-6-8-14/h12,14H,5-11H2,1-4H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=80.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -5.10313  SlogP: 3.98752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108764  Sterimol/B1: 2.23447  Sterimol/B2: 3.15238  Sterimol/B3: 4.02661
  Sterimol/B4: 11.0019  Sterimol/L: 16.4019 
 
 Surface and Volume Properties
  Accessible surface: 638.087  Positive charged surface: 440.361  Negative charged surface: 197.726  Volume: 354.875
  Hydrophobic surface: 517.566  Hydrophilic surface: 120.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.