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COMGENEX-ZINC04918452

 MMsINC code: MMs01168588
Type: Neutral
Formula: C19H30N2O4S
SMILES:   s1cc(nc1CN(C(=O)CCC1CCCC1)CCCOCC)C(OC)=O
InChI:   InChI=1/C19H30N2O4S/c1-3-25-12-6-11-21(18(22)10-9-15-7-4-5-8-15)13-17-20-16(14-26-17)19(23)24-2/h14-15H,3-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=56.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.525 g/mol  logS: -4.01593  SlogP: 3.9217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540083  Sterimol/B1: 2.3058  Sterimol/B2: 3.33849  Sterimol/B3: 3.64054
  Sterimol/B4: 11.4797  Sterimol/L: 18.4723 
 
 Surface and Volume Properties
  Accessible surface: 718.816  Positive charged surface: 536.767  Negative charged surface: 182.049  Volume: 380.25
  Hydrophobic surface: 607.606  Hydrophilic surface: 111.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.