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COMGENEX-ZINC04490213

 MMsINC code: MMs01141598
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCC)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C17H29N3O2S/c1-6-7-16(21)20(9-13(4)5)10-15-19-14(11-23-15)17(22)18-8-12(2)3/h11-13H,6-10H2,1-5H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=39.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -2.61137  SlogP: 3.58  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893654  Sterimol/B1: 2.37552  Sterimol/B2: 4.82626  Sterimol/B3: 6.2073
  Sterimol/B4: 7.04054  Sterimol/L: 17.2591 
 
 Surface and Volume Properties
  Accessible surface: 652.266  Positive charged surface: 439.343  Negative charged surface: 212.924  Volume: 347.625
  Hydrophobic surface: 480.385  Hydrophilic surface: 171.881
 
 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.