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ANALYTICONDISCOVERY-ZINC04260994

 MMsINC code: MMs00034934
Type: Neutral
Formula: C24H23N5O5S
SMILES:   S(=O)(=O)(NC1C2OCC(n3nnc(c3)COc3ccccc3)C2OC1)c1c2ncccc2ccc1
InChI:   InChI=1/C24H23N5O5S/c30-35(31,21-10-4-6-16-7-5-11-25-22(16)21)27-19-14-33-24-20(15-34-23(19)24)29-12-17(26-28-29)13-32-18-8-2-1-3-9-18/h1-12,19-20,23-24,27H,13-15H2/t19-,20-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.544 g/mol  logS: -4.01021  SlogP: 2.453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830001  Sterimol/B1: 3.36271  Sterimol/B2: 4.2133  Sterimol/B3: 5.48643
  Sterimol/B4: 7.24229  Sterimol/L: 21.0491 
 
 Surface and Volume Properties
  Accessible surface: 751.955  Positive charged surface: 433.397  Negative charged surface: 315.089  Volume: 433.875
  Hydrophobic surface: 577.325  Hydrophilic surface: 174.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.