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COMGENEX-ZINC00961118

 MMsINC code: MMs01127939
Type: Neutral
Formula: C19H31N3O2S
SMILES:   s1cc(nc1CN(C(=O)C1CCCC1)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C19H31N3O2S/c1-13(2)9-20-18(23)16-12-25-17(21-16)11-22(10-14(3)4)19(24)15-7-5-6-8-15/h12-15H,5-11H2,1-4H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=60.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.542 g/mol  logS: -3.22632  SlogP: 3.9701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799271  Sterimol/B1: 2.11798  Sterimol/B2: 5.46935  Sterimol/B3: 5.79554
  Sterimol/B4: 6.18153  Sterimol/L: 17.0573 
 
 Surface and Volume Properties
  Accessible surface: 671.102  Positive charged surface: 458.471  Negative charged surface: 212.631  Volume: 370.75
  Hydrophobic surface: 527.024  Hydrophilic surface: 144.078
 
 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.