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COMGENEX-ZINC04504672

 MMsINC code: MMs01142477
Type: Neutral
Formula: C19H26N4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)NC(CC)C)Cc1ccc(cc1)C
InChI:   InChI=1/C19H26N4OS/c1-4-14(3)20-18(24)16-6-5-11-23(16)19-21-17(22-25-19)12-15-9-7-13(2)8-10-15/h7-10,14,16H,4-6,11-12H2,1-3H3,(H,20,24)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -4.94031  SlogP: 3.32079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263404  Sterimol/B1: 2.528  Sterimol/B2: 2.87307  Sterimol/B3: 6.2704
  Sterimol/B4: 8.66259  Sterimol/L: 14.1645 
 
 Surface and Volume Properties
  Accessible surface: 603.875  Positive charged surface: 449.7  Negative charged surface: 154.175  Volume: 356.875
  Hydrophobic surface: 514.788  Hydrophilic surface: 89.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.