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ASINEX-ZINC00917515

 MMsINC code: MMs00219317
Type: Neutral
Formula: C20H15N5O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C20H15N5O5S/c26-17(12-25-18(27)15-4-1-2-5-16(15)19(25)28)23-13-6-8-14(9-7-13)31(29,30)24-20-21-10-3-11-22-20/h1-11H,12H2,(H,23,26)(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.436 g/mol  logS: -5.0976  SlogP: 1.5121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494  Sterimol/B1: 3.50965  Sterimol/B2: 4.32757  Sterimol/B3: 4.64527
  Sterimol/B4: 5.20664  Sterimol/L: 20.2786 
 
 Surface and Volume Properties
  Accessible surface: 668.363  Positive charged surface: 378.252  Negative charged surface: 290.11  Volume: 365.125
  Hydrophobic surface: 432.538  Hydrophilic surface: 235.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.