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COMGENEX-ZINC06735957

 MMsINC code: MMs01198031
Type: Neutral
Formula: C19H32N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCCCC)C(OC)=O
InChI:   InChI=1/C19H32N2O3S/c1-5-8-10-12-21(18(22)15(7-3)11-9-6-2)13-17-20-16(14-25-17)19(23)24-4/h14-15H,5-13H2,1-4H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=61.5114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.542 g/mol  logS: -4.69232  SlogP: 4.9313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10638  Sterimol/B1: 2.83297  Sterimol/B2: 3.28792  Sterimol/B3: 4.9933
  Sterimol/B4: 11.2449  Sterimol/L: 17.5889 
 
 Surface and Volume Properties
  Accessible surface: 696.405  Positive charged surface: 493.092  Negative charged surface: 203.313  Volume: 376.625
  Hydrophobic surface: 556.798  Hydrophilic surface: 139.607
 
 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.