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NCID-ZINC01650956

 MMsINC code: MMs02290524
Type: Neutral
Formula: C26H18N4O4S
SMILES:   S(=O)(=O)(NN1C(=C(C#N)C(=C(C#N)C1=O)c1ccc(OC)cc1)c1ccccc1)c1
ccccc1
InChI:   InChI=1/C26H18N4O4S/c1-34-20-14-12-18(13-15-20)24-22(16-27)25(19-8-4-2-5-9-19)30(26(31)23(24)17-28)29-35(32,33)21-10-6-3-7-11-21/h2-15,29H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.52 g/mol  logS: -7.27972  SlogP: 3.64297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948244  Sterimol/B1: 3.49525  Sterimol/B2: 4.10912  Sterimol/B3: 6.71949
  Sterimol/B4: 7.49115  Sterimol/L: 17.1529 
 
 Surface and Volume Properties
  Accessible surface: 698.286  Positive charged surface: 377.674  Negative charged surface: 320.612  Volume: 431.75
  Hydrophobic surface: 507.694  Hydrophilic surface: 190.592
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.