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ASINEX-ZINC00856943

 MMsINC code: MMs00195587
Type: Neutral
Formula: C18H16N4OS2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)CSc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H16N4OS2/c19-9-12-11-5-1-4-8-15(11)25-17(12)22-16(23)10-24-18-20-13-6-2-3-7-14(13)21-18/h2-3,6-7H,1,4-5,8,10H2,(H,20,21)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -6.8289  SlogP: 4.10562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00727299  Sterimol/B1: 2.94343  Sterimol/B2: 2.96154  Sterimol/B3: 4.14377
  Sterimol/B4: 5.4744  Sterimol/L: 20.499 
 
 Surface and Volume Properties
  Accessible surface: 627.806  Positive charged surface: 375.051  Negative charged surface: 252.755  Volume: 332
  Hydrophobic surface: 433.837  Hydrophilic surface: 193.969
 
 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.