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COMGENEX-ZINC00326649

 MMsINC code: MMs01123412
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC1CCCC1)CC)C
InChI:   InChI=1/C16H25N3O2S/c1-3-19(15(21)9-8-13-6-4-5-7-13)10-14(20)18-16-17-12(2)11-22-16/h11,13H,3-10H2,1-2H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=50.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -4.44871  SlogP: 3.20892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392464  Sterimol/B1: 2.16716  Sterimol/B2: 3.10287  Sterimol/B3: 3.78656
  Sterimol/B4: 8.05528  Sterimol/L: 18.9973 
 
 Surface and Volume Properties
  Accessible surface: 611.613  Positive charged surface: 426.982  Negative charged surface: 184.63  Volume: 320.875
  Hydrophobic surface: 493.702  Hydrophilic surface: 117.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.