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CHEMDIV-ZINC01120911

 MMsINC code: MMs00863030
Type: Neutral
Formula: C26H18N2O7S
SMILES:   S1(=O)(=O)N(C)C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)c3c(cccc3)C2=
O)c2c1cccc2
InChI:   InChI=1/C26H18N2O7S/c1-27-22(23(30)16-9-3-2-4-10-16)24(19-13-7-8-14-20(19)36(27,33)34)35-21(29)15-28-25(31)17-11-5-6-12-18(17)26(28)32/h2-14H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.503 g/mol  logS: -6.81784  SlogP: 2.7116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168355  Sterimol/B1: 2.66604  Sterimol/B2: 6.23753  Sterimol/B3: 6.50732
  Sterimol/B4: 7.82106  Sterimol/L: 16.5155 
 
 Surface and Volume Properties
  Accessible surface: 711.775  Positive charged surface: 366.478  Negative charged surface: 345.297  Volume: 429.125
  Hydrophobic surface: 537.462  Hydrophilic surface: 174.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.