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ASINEX-ZINC01355603

 MMsINC code: MMs00244113
Type: Neutral
Formula: C18H14N4OS2
SMILES:   s1c2c(nc1NC(=O)CSc1[nH]c(cn1)-c1ccccc1)cccc2
InChI:   InChI=1/C18H14N4OS2/c23-16(22-18-20-13-8-4-5-9-15(13)25-18)11-24-17-19-10-14(21-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,21)(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -7.2907  SlogP: 4.4172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00107828  Sterimol/B1: 2.37362  Sterimol/B2: 2.37649  Sterimol/B3: 3.77646
  Sterimol/B4: 4.1571  Sterimol/L: 22.4722 
 
 Surface and Volume Properties
  Accessible surface: 626.054  Positive charged surface: 342.434  Negative charged surface: 283.62  Volume: 330.125
  Hydrophobic surface: 461.502  Hydrophilic surface: 164.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.