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ASINEX-ZINC00641525

 MMsINC code: MMs00144678
Type: Neutral
Formula: C21H20N4OS2
SMILES:   s1c2CCCCc2c2c1N=C(SCc1[nH]c3c(n1)cccc3)N(CC=C)C2=O
InChI:   InChI=1/C21H20N4OS2/c1-2-11-25-20(26)18-13-7-3-6-10-16(13)28-19(18)24-21(25)27-12-17-22-14-8-4-5-9-15(14)23-17/h2,4-5,8-9H,1,3,6-7,10-12H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.55 g/mol  logS: -6.70277  SlogP: 5.33224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399522  Sterimol/B1: 2.097  Sterimol/B2: 3.06372  Sterimol/B3: 4.7235
  Sterimol/B4: 8.82287  Sterimol/L: 19.8514 
 
 Surface and Volume Properties
  Accessible surface: 669.587  Positive charged surface: 417.103  Negative charged surface: 252.484  Volume: 373.375
  Hydrophobic surface: 519.354  Hydrophilic surface: 150.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.