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ASINEX-ZINC04454279

 MMsINC code: MMs00338291
Type: Neutral
Formula: C18H16N4O3S
SMILES:   S(C(C(=O)Nc1ccccc1C(=O)N)C)C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C18H16N4O3S/c1-10(16(24)20-13-8-4-2-6-11(13)15(19)23)26-18-21-14-9-5-3-7-12(14)17(25)22-18/h2-10H,1H3,(H2,19,23)(H,20,24)(H,21,22,25)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.417 g/mol  logS: -5.81505  SlogP: 2.2768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496203  Sterimol/B1: 2.08214  Sterimol/B2: 3.38914  Sterimol/B3: 5.27302
  Sterimol/B4: 5.97688  Sterimol/L: 17.9567 
 
 Surface and Volume Properties
  Accessible surface: 596.696  Positive charged surface: 328.835  Negative charged surface: 267.862  Volume: 326.75
  Hydrophobic surface: 347.614  Hydrophilic surface: 249.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.