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ASINEX-ZINC04898288

 MMsINC code: MMs00398584
Type: Neutral
Formula: C19H18N4OS2
SMILES:   s1c2c(ncnc2SCC(=O)NCCC)c2cc3c(nc12)cc(cc3)C
InChI:   InChI=1/C19H18N4OS2/c1-3-6-20-15(24)9-25-19-17-16(21-10-22-19)13-8-12-5-4-11(2)7-14(12)23-18(13)26-17/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -7.46482  SlogP: 4.31942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00451969  Sterimol/B1: 2.37567  Sterimol/B2: 2.51219  Sterimol/B3: 3.24773
  Sterimol/B4: 6.03595  Sterimol/L: 23.2733 
 
 Surface and Volume Properties
  Accessible surface: 661.014  Positive charged surface: 409.539  Negative charged surface: 240.102  Volume: 349.25
  Hydrophobic surface: 462.808  Hydrophilic surface: 198.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.