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ASINEX-ZINC04241375

 MMsINC code: MMs00321331
Type: Neutral
Formula: C19H20N4OS
SMILES:   s1c2CCCCc2c2c1ncnc2NCCNC(=O)c1ccccc1
InChI:   InChI=1/C19H20N4OS/c24-18(13-6-2-1-3-7-13)21-11-10-20-17-16-14-8-4-5-9-15(14)25-19(16)23-12-22-17/h1-3,6-7,12H,4-5,8-11H2,(H,21,24)(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -5.68967  SlogP: 3.41194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114004  Sterimol/B1: 2.90363  Sterimol/B2: 2.98247  Sterimol/B3: 4.66152
  Sterimol/B4: 6.56409  Sterimol/L: 18.8589 
 
 Surface and Volume Properties
  Accessible surface: 614.491  Positive charged surface: 394.996  Negative charged surface: 214.189  Volume: 334.25
  Hydrophobic surface: 493.726  Hydrophilic surface: 120.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.