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NCID-ZINC04824606

 MMsINC code: MMs02410329
Type: Neutral
Formula: C24H22N2O7S
SMILES:   S(=O)(=O)(N(CCO)CCO)c1ccc(Nc2c3c(C(=O)c4c(cccc4)C3=O)c(O)cc2
)cc1
InChI:   InChI=1/C24H22N2O7S/c27-13-11-26(12-14-28)34(32,33)16-7-5-15(6-8-16)25-19-9-10-20(29)22-21(19)23(30)17-3-1-2-4-18(17)24(22)31/h1-10,25,27-29H,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.513 g/mol  logS: -4.65185  SlogP: 1.8865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146521  Sterimol/B1: 2.69555  Sterimol/B2: 3.54235  Sterimol/B3: 5.63218
  Sterimol/B4: 9.77904  Sterimol/L: 16.5552 
 
 Surface and Volume Properties
  Accessible surface: 685.905  Positive charged surface: 437.481  Negative charged surface: 248.424  Volume: 420.125
  Hydrophobic surface: 456.934  Hydrophilic surface: 228.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.