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NCID-ZINC05542027

 MMsINC code: MMs02472368
Type: Neutral
Formula: C26H26N2O7S
SMILES:   S(=O)(=O)(C1C2CCN(CCc3c(n(c4c3cccc4)C(OC)=O)C2C(OC)=O)C1=O)c
1ccccc1
InChI:   InChI=1/C26H26N2O7S/c1-34-25(30)21-19-13-15-27(24(29)23(19)36(32,33)16-8-4-3-5-9-16)14-12-18-17-10-6-7-11-20(17)28(22(18)21)26(31)35-2/h3-11,19,21,23H,12-15H2,1-2H3/t19-,21+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=382.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.567 g/mol  logS: -5.11602  SlogP: 2.75947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164496  Sterimol/B1: 2.48684  Sterimol/B2: 4.12237  Sterimol/B3: 5.6768
  Sterimol/B4: 10.1103  Sterimol/L: 15.9546 
 
 Surface and Volume Properties
  Accessible surface: 658.853  Positive charged surface: 422.837  Negative charged surface: 232.499  Volume: 433.875
  Hydrophobic surface: 572.38  Hydrophilic surface: 86.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.