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PUBCHEM-ZINC00962781

 MMsINC code: MMs02745283
Type: Neutral
Formula: C18H26N2O3S
SMILES:   s1cc(nc1CN(C(=O)C1CCCC1)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C18H26N2O3S/c1-23-18(22)15-12-24-16(19-15)11-20(14-9-3-2-4-10-14)17(21)13-7-5-6-8-13/h12-14H,2-11H2,1H3

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Potential Energy
Epot(MMFF94)=69.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.483 g/mol  logS: -3.47156  SlogP: 4.0476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11563  Sterimol/B1: 3.68965  Sterimol/B2: 4.06096  Sterimol/B3: 5.87488
  Sterimol/B4: 6.02499  Sterimol/L: 14.8502 
 
 Surface and Volume Properties
  Accessible surface: 604.435  Positive charged surface: 439.49  Negative charged surface: 164.946  Volume: 336.625
  Hydrophobic surface: 530.22  Hydrophilic surface: 74.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.