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PUBCHEM-ZINC06933479

 MMsINC code: MMs03906745
Type: Neutral
Formula: C18H27N3O2S
SMILES:   s1cc(nc1C)-c1n(CCCOC)c(C)c(c1)C(=O)NCC(C)C
InChI:   InChI=1/C18H27N3O2S/c1-12(2)10-19-18(22)15-9-17(16-11-24-14(4)20-16)21(13(15)3)7-6-8-23-5/h9,11-12H,6-8,10H2,1-5H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=58.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.499 g/mol  logS: -2.48269  SlogP: 3.91714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492425  Sterimol/B1: 1.9729  Sterimol/B2: 2.12858  Sterimol/B3: 4.7945
  Sterimol/B4: 10.6872  Sterimol/L: 18.2328 
 
 Surface and Volume Properties
  Accessible surface: 661.625  Positive charged surface: 446.393  Negative charged surface: 215.232  Volume: 351.375
  Hydrophobic surface: 557.354  Hydrophilic surface: 104.271
 
 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.