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NCID-ZINC05579400

 MMsINC code: MMs02477593
Type: Neutral
Formula: C25H20N8O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC2=NN=C(\C=C\c3c4c(ccc3O)cccc4)C(
=O)N2N)cc1
InChI:   InChI=1/C25H20N8O4S/c26-33-23(35)21(12-11-20-19-5-2-1-4-16(19)6-13-22(20)34)30-31-25(33)29-17-7-9-18(10-8-17)38(36,37)32-24-27-14-3-15-28-24/h1-15,34H,26H2,(H,29,31)(H,27,28,32)/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.553 g/mol  logS: -7.53317  SlogP: 2.6894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289032  Sterimol/B1: 2.3525  Sterimol/B2: 2.40458  Sterimol/B3: 5.4148
  Sterimol/B4: 9.6612  Sterimol/L: 22.3712 
 
 Surface and Volume Properties
  Accessible surface: 797.408  Positive charged surface: 451.744  Negative charged surface: 335.283  Volume: 454.25
  Hydrophobic surface: 497.305  Hydrophilic surface: 300.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.