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PUBCHEM-ZINC00962768

 MMsINC code: MMs02745279
Type: Neutral
Formula: C20H30N2O3S
SMILES:   s1cc(nc1CN(C(=O)CCC1CCCC1)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C20H30N2O3S/c1-25-20(24)17-14-26-18(21-17)13-22(16-9-3-2-4-10-16)19(23)12-11-15-7-5-6-8-15/h14-16H,2-13H2,1H3

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Potential Energy
Epot(MMFF94)=66.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.537 g/mol  logS: -4.81545  SlogP: 4.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101886  Sterimol/B1: 2.04526  Sterimol/B2: 3.84664  Sterimol/B3: 4.03602
  Sterimol/B4: 12.9125  Sterimol/L: 15.0507 
 
 Surface and Volume Properties
  Accessible surface: 671.239  Positive charged surface: 503.055  Negative charged surface: 168.184  Volume: 374.75
  Hydrophobic surface: 592.363  Hydrophilic surface: 78.876
 
 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.