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COMGENEX-ZINC04877961

 MMsINC code: MMs01165594
Type: Neutral
Formula: C19H32N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCC(C)C)C(OC)=O
InChI:   InChI=1/C19H32N2O3S/c1-6-8-9-15(7-2)18(22)21(11-10-14(3)4)12-17-20-16(13-25-17)19(23)24-5/h13-15H,6-12H2,1-5H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=86.3607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.542 g/mol  logS: -4.69232  SlogP: 4.7872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152273  Sterimol/B1: 2.46471  Sterimol/B2: 4.06032  Sterimol/B3: 6.29457
  Sterimol/B4: 8.65416  Sterimol/L: 17.1656 
 
 Surface and Volume Properties
  Accessible surface: 681.664  Positive charged surface: 480.549  Negative charged surface: 201.115  Volume: 373
  Hydrophobic surface: 532.924  Hydrophilic surface: 148.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.