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ASINEX-ZINC01234093

 MMsINC code: MMs00233560
Type: Neutral
Formula: C20H15N3O3S
SMILES:   s1ccnc1NC(=O)c1cc2c(cc1)C(=O)N(C2=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H15N3O3S/c1-11-3-5-14(9-12(11)2)23-18(25)15-6-4-13(10-16(15)19(23)26)17(24)22-20-21-7-8-27-20/h3-10H,1-2H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.424 g/mol  logS: -6.14779  SlogP: 3.81284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00260767  Sterimol/B1: 2.18428  Sterimol/B2: 2.51228  Sterimol/B3: 3.29085
  Sterimol/B4: 5.52974  Sterimol/L: 20.5999 
 
 Surface and Volume Properties
  Accessible surface: 613.099  Positive charged surface: 324.976  Negative charged surface: 288.123  Volume: 336.25
  Hydrophobic surface: 475.858  Hydrophilic surface: 137.241
 
 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.