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NCID-ZINC01650976

 MMsINC code: MMs02290544
Type: Neutral
Formula: C27H20N4O4S
SMILES:   S(=O)(=O)(NN1C(=C(C#N)C(=C(C#N)C1=O)c1ccc(OC)cc1)c1ccc(cc1)C
)c1ccccc1
InChI:   InChI=1/C27H20N4O4S/c1-18-8-10-20(11-9-18)26-23(16-28)25(19-12-14-21(35-2)15-13-19)24(17-29)27(32)31(26)30-36(33,34)22-6-4-3-5-7-22/h3-15,30H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.547 g/mol  logS: -7.75364  SlogP: 3.95139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935911  Sterimol/B1: 2.41749  Sterimol/B2: 3.32297  Sterimol/B3: 4.23582
  Sterimol/B4: 12.8814  Sterimol/L: 16.9916 
 
 Surface and Volume Properties
  Accessible surface: 725.954  Positive charged surface: 403.326  Negative charged surface: 322.628  Volume: 448.375
  Hydrophobic surface: 536.118  Hydrophilic surface: 189.836
 
 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.