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CHEMDIV-ZINC01056624

 MMsINC code: MMs00861884
Type: Neutral
Formula: C25H22N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1oc(nn1)-c1cc
ccc1
InChI:   InChI=1/C25H22N4O5S/c30-23(19-8-5-11-22(17-19)35(31,32)29-12-14-33-15-13-29)26-21-10-4-9-20(16-21)25-28-27-24(34-25)18-6-2-1-3-7-18/h1-11,16-17H,12-15H2,(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.54 g/mol  logS: -8.2126  SlogP: 3.6768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162682  Sterimol/B1: 3.18856  Sterimol/B2: 3.31196  Sterimol/B3: 4.28509
  Sterimol/B4: 9.585  Sterimol/L: 21.2454 
 
 Surface and Volume Properties
  Accessible surface: 783.52  Positive charged surface: 449.532  Negative charged surface: 333.988  Volume: 437
  Hydrophobic surface: 612.016  Hydrophilic surface: 171.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.