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COMGENEX-ZINC04872902

 MMsINC code: MMs01164201
Type: Neutral
Formula: C19H26N4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NC(CC)C)Cc1ccccc1
InChI:   InChI=1/C19H26N4OS/c1-3-14(2)20-18(24)16-10-7-11-23(13-16)19-21-17(22-25-19)12-15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3,(H,20,24)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -4.22287  SlogP: 3.25997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845723  Sterimol/B1: 2.55771  Sterimol/B2: 2.71321  Sterimol/B3: 5.6178
  Sterimol/B4: 8.91155  Sterimol/L: 17.1411 
 
 Surface and Volume Properties
  Accessible surface: 647.848  Positive charged surface: 461.117  Negative charged surface: 186.73  Volume: 358.25
  Hydrophobic surface: 535.016  Hydrophilic surface: 112.832
 
 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.