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ASINEX-ZINC01350597

 MMsINC code: MMs00242796
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c3c(n(c2cc1C)C)C(=O)N(N=C3)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C20H20N4O2S/c1-13-10-16-19(27-13)15-11-22-24(20(26)18(15)23(16)2)12-17(25)21-9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.06137  SlogP: 3.05599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642124  Sterimol/B1: 2.53145  Sterimol/B2: 3.84862  Sterimol/B3: 5.15647
  Sterimol/B4: 5.83538  Sterimol/L: 20.8809 
 
 Surface and Volume Properties
  Accessible surface: 670.726  Positive charged surface: 420.184  Negative charged surface: 250.542  Volume: 357.875
  Hydrophobic surface: 550.15  Hydrophilic surface: 120.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.