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ASINEX-ZINC00902337

 MMsINC code: MMs00212936
Type: Neutral
Formula: C20H17N3O3S2
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OC)=O)c1NC(=S)NC(=O)c1ccncc1
InChI:   InChI=1/C20H17N3O3S2/c1-12-3-5-13(6-4-12)15-11-28-18(16(15)19(25)26-2)23-20(27)22-17(24)14-7-9-21-10-8-14/h3-11H,1-2H3,(H2,22,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -6.80726  SlogP: 4.03192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210737  Sterimol/B1: 3.04374  Sterimol/B2: 3.78953  Sterimol/B3: 4.91745
  Sterimol/B4: 5.31306  Sterimol/L: 20.6801 
 
 Surface and Volume Properties
  Accessible surface: 664.371  Positive charged surface: 398.384  Negative charged surface: 265.986  Volume: 365.875
  Hydrophobic surface: 523.339  Hydrophilic surface: 141.032
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.