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ASINEX-ZINC00914975

 MMsINC code: MMs00217852
Type: Neutral
Formula: C25H17N5O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(N3C(=O)c4c(cccc4)C3=O)
cc2)cc1
InChI:   InChI=1/C25H17N5O5S/c31-22(28-17-8-12-19(13-9-17)36(34,35)29-25-26-14-3-15-27-25)16-6-10-18(11-7-16)30-23(32)20-4-1-2-5-21(20)24(30)33/h1-15H,(H,28,31)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.507 g/mol  logS: -6.89502  SlogP: 3.3303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012802  Sterimol/B1: 3.31467  Sterimol/B2: 3.78243  Sterimol/B3: 3.94329
  Sterimol/B4: 6.68486  Sterimol/L: 23.3093 
 
 Surface and Volume Properties
  Accessible surface: 747.964  Positive charged surface: 397.407  Negative charged surface: 350.557  Volume: 425.5
  Hydrophobic surface: 526.562  Hydrophilic surface: 221.402
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.