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COMGENEX-ZINC04630826

 MMsINC code: MMs01152901
Type: Neutral
Formula: C18H21N5OS2
SMILES:   s1cc(nc1CSc1nnc(n1-c1ccccc1)C)C(=O)NCC(C)C
InChI:   InChI=1/C18H21N5OS2/c1-12(2)9-19-17(24)15-10-25-16(20-15)11-26-18-22-21-13(3)23(18)14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=72.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.532 g/mol  logS: -4.81583  SlogP: 3.97672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995275  Sterimol/B1: 2.10081  Sterimol/B2: 4.99393  Sterimol/B3: 5.91464
  Sterimol/B4: 6.79311  Sterimol/L: 17.4787 
 
 Surface and Volume Properties
  Accessible surface: 682.837  Positive charged surface: 388.042  Negative charged surface: 294.795  Volume: 361
  Hydrophobic surface: 517.928  Hydrophilic surface: 164.909
 
 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: no related molecules available.