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ASINEX-ZINC04216733

 MMsINC code: MMs00318467
Type: Neutral
Formula: C17H24N4OS2
SMILES:   s1c2c(nc1N1CCN(CC1)C(=S)NCCCOCC)cccc2
InChI:   InChI=1/C17H24N4OS2/c1-2-22-13-5-8-18-16(23)20-9-11-21(12-10-20)17-19-14-6-3-4-7-15(14)24-17/h3-4,6-7H,2,5,8-13H2,1H3,(H,18,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.538 g/mol  logS: -4.78098  SlogP: 2.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347648  Sterimol/B1: 2.36704  Sterimol/B2: 3.79279  Sterimol/B3: 4.02972
  Sterimol/B4: 8.07737  Sterimol/L: 21.4434 
 
 Surface and Volume Properties
  Accessible surface: 657.54  Positive charged surface: 453.912  Negative charged surface: 203.628  Volume: 346.125
  Hydrophobic surface: 523.593  Hydrophilic surface: 133.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.