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COMGENEX-ZINC00322025

 MMsINC code: MMs01122416
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1cc(nc1N1CCCCC1)-c1cc(NC(=O)COC)ccc1
InChI:   InChI=1/C17H21N3O2S/c1-22-11-16(21)18-14-7-5-6-13(10-14)15-12-23-17(19-15)20-8-3-2-4-9-20/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=112.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.27772  SlogP: 3.3853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157358  Sterimol/B1: 2.79406  Sterimol/B2: 3.46323  Sterimol/B3: 3.97237
  Sterimol/B4: 5.51187  Sterimol/L: 20.5917 
 
 Surface and Volume Properties
  Accessible surface: 608.977  Positive charged surface: 427.932  Negative charged surface: 181.045  Volume: 316.375
  Hydrophobic surface: 525.031  Hydrophilic surface: 83.946
 
 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.