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COMGENEX-ZINC04507756

 MMsINC code: MMs01143064
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)CCN(C)C)C
InChI:   InChI=1/C18H24N4O2S/c1-13-5-7-15(8-6-13)17(24)22(10-9-21(3)4)11-16(23)20-18-19-14(2)12-25-18/h5-8,12H,9-11H2,1-4H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=102.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -3.57802  SlogP: 2.40244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602369  Sterimol/B1: 2.45926  Sterimol/B2: 2.63945  Sterimol/B3: 4.20593
  Sterimol/B4: 11.1919  Sterimol/L: 16.6373 
 
 Surface and Volume Properties
  Accessible surface: 647.207  Positive charged surface: 435.453  Negative charged surface: 211.754  Volume: 350.25
  Hydrophobic surface: 558.304  Hydrophilic surface: 88.903
 
 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


MMs01143065
COMGENEX-ZINC04507756