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ASINEX-ZINC01332375

 MMsINC code: MMs00237863
Type: Neutral
Formula: C19H20N4OS2
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ncnc2sc3CCCCc3c12
InChI:   InChI=1/C19H20N4OS2/c24-19(15-6-3-11-25-15)23-9-7-22(8-10-23)17-16-13-4-1-2-5-14(13)26-18(16)21-12-20-17/h3,6,11-12H,1-2,4-5,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -5.67014  SlogP: 3.59394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113392  Sterimol/B1: 3.10817  Sterimol/B2: 4.12022  Sterimol/B3: 5.50975
  Sterimol/B4: 6.99237  Sterimol/L: 16.3428 
 
 Surface and Volume Properties
  Accessible surface: 599.61  Positive charged surface: 377.489  Negative charged surface: 218.292  Volume: 348
  Hydrophobic surface: 489.017  Hydrophilic surface: 110.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.