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COMGENEX-ZINC04559712

 MMsINC code: MMs01145943
Type: Neutral
Formula: C17H26N2O4S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)CCOC)C(OCC)=O
InChI:   InChI=1/C17H26N2O4S/c1-3-23-17(21)14-12-24-15(18-14)11-19(9-10-22-2)16(20)13-7-5-4-6-8-13/h12-13H,3-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=65.9245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -2.98549  SlogP: 3.1415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890518  Sterimol/B1: 3.66658  Sterimol/B2: 3.90079  Sterimol/B3: 5.20278
  Sterimol/B4: 6.9059  Sterimol/L: 16.3282 
 
 Surface and Volume Properties
  Accessible surface: 604.123  Positive charged surface: 448.39  Negative charged surface: 155.733  Volume: 341.625
  Hydrophobic surface: 514.872  Hydrophilic surface: 89.251
 
 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.