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COMGENEX-ZINC04373917

 MMsINC code: MMs01133478
Type: Neutral
Formula: C18H30N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCC)C(OCC)=O
InChI:   InChI=1/C18H30N2O3S/c1-5-9-10-14(7-3)17(21)20(11-6-2)12-16-19-15(13-24-16)18(22)23-8-4/h13-14H,5-12H2,1-4H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=59.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.515 g/mol  logS: -3.98909  SlogP: 4.5412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997868  Sterimol/B1: 2.46259  Sterimol/B2: 4.86154  Sterimol/B3: 5.96584
  Sterimol/B4: 6.99004  Sterimol/L: 18.8619 
 
 Surface and Volume Properties
  Accessible surface: 668.586  Positive charged surface: 458.676  Negative charged surface: 209.91  Volume: 361.75
  Hydrophobic surface: 503.502  Hydrophilic surface: 165.084
 
 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.