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ASINEX-ZINC00781889

 MMsINC code: MMs00161572
Type: Neutral
Formula: C20H17N5OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nnc(n1CC=C)-c1cccnc1
InChI:   InChI=1/C20H17N5OS/c1-2-10-25-19(14-6-5-9-21-11-14)23-24-20(25)27-13-18(26)16-12-22-17-8-4-3-7-15(16)17/h2-9,11-12,22H,1,10,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -5.81343  SlogP: 4.2488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118155  Sterimol/B1: 2.097  Sterimol/B2: 2.39182  Sterimol/B3: 3.53274
  Sterimol/B4: 8.16328  Sterimol/L: 20.7351 
 
 Surface and Volume Properties
  Accessible surface: 635.907  Positive charged surface: 367.397  Negative charged surface: 263.362  Volume: 351.25
  Hydrophobic surface: 430.394  Hydrophilic surface: 205.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.