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COMGENEX-ZINC04907406

MMsINC code: MMs01166939

Type: Neutral
Formula: C14H23N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC)CCCOC)C
InChI:   InChI=1/C14H23N3O3S/c1-4-6-13(19)17(7-5-8-20-3)9-12(18)16-14-15-11(2)10-21-14/h10H,4-9H2,1-3H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=46.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.422 g/mol  logS: -2.50707  SlogP: 2.05522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584722  Sterimol/B1: 2.46447  Sterimol/B2: 2.941  Sterimol/B3: 3.91428
  Sterimol/B4: 10.4737  Sterimol/L: 17.6576 
 
 Surface and Volume Properties
  Accessible surface: 613.611  Positive charged surface: 443.574  Negative charged surface: 170.037  Volume: 306.875
  Hydrophobic surface: 491.51  Hydrophilic surface: 122.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.