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COMGENEX-ZINC04781608

 MMsINC code: MMs01160224
Type: Neutral
Formula: C19H32N2O4S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCCOCC)C(OC)=O
InChI:   InChI=1/C19H32N2O4S/c1-5-8-10-15(6-2)18(22)21(11-9-12-25-7-3)13-17-20-16(14-26-17)19(23)24-4/h14-15H,5-13H2,1-4H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=67.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.541 g/mol  logS: -3.80452  SlogP: 4.1677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113205  Sterimol/B1: 3.00388  Sterimol/B2: 3.19411  Sterimol/B3: 5.59813
  Sterimol/B4: 11.3266  Sterimol/L: 18.056 
 
 Surface and Volume Properties
  Accessible surface: 713.779  Positive charged surface: 518.904  Negative charged surface: 194.875  Volume: 386.625
  Hydrophobic surface: 564.734  Hydrophilic surface: 149.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.