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ASINEX-ZINC00784825

 MMsINC code: MMs00163365
Type: Neutral
Formula: C19H18N4OS2
SMILES:   s1c2N=C(SCc3[nH]c4c(n3)cccc4)N(CC=C)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H18N4OS2/c1-4-9-23-18(24)16-11(2)12(3)26-17(16)22-19(23)25-10-15-20-13-7-5-6-8-14(13)21-15/h4-8H,1,9-10H2,2-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=38.5065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -6.08782  SlogP: 5.07034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440097  Sterimol/B1: 3.74079  Sterimol/B2: 4.03672  Sterimol/B3: 5.19439
  Sterimol/B4: 6.01953  Sterimol/L: 18.4537 
 
 Surface and Volume Properties
  Accessible surface: 642.084  Positive charged surface: 363.622  Negative charged surface: 278.462  Volume: 348.625
  Hydrophobic surface: 491.183  Hydrophilic surface: 150.901
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.