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COMGENEX-ZINC04796849

 MMsINC code: MMs01162249
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)CCCCC)C(=O)NC(C)C
InChI:   InChI=1/C17H29N3O2S/c1-6-7-8-9-16(21)20(13(4)5)10-15-19-14(11-23-15)17(22)18-12(2)3/h11-13H,6-10H2,1-5H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=37.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -3.48915  SlogP: 3.865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854722  Sterimol/B1: 2.47985  Sterimol/B2: 4.7475  Sterimol/B3: 5.87687
  Sterimol/B4: 6.26512  Sterimol/L: 19.4534 
 
 Surface and Volume Properties
  Accessible surface: 642.834  Positive charged surface: 440.578  Negative charged surface: 202.255  Volume: 349.125
  Hydrophobic surface: 479.595  Hydrophilic surface: 163.239
 
 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.