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NCID-ZINC04901146

 MMsINC code: MMs02415401
Type: Neutral
Formula: C27H24N2O7S
SMILES:   S=C(NC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)
N
InChI:   InChI=1/C27H24N2O7S/c28-27(37)29-23-22(36-26(32)19-14-8-3-9-15-19)21(35-25(31)18-12-6-2-7-13-18)20(34-23)16-33-24(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H3,28,29,37)/t20-,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.562 g/mol  logS: -7.44581  SlogP: 2.8527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166904  Sterimol/B1: 2.71735  Sterimol/B2: 5.1586  Sterimol/B3: 6.47542
  Sterimol/B4: 12.8942  Sterimol/L: 19.5587 
 
 Surface and Volume Properties
  Accessible surface: 860.159  Positive charged surface: 446.214  Negative charged surface: 413.945  Volume: 470.25
  Hydrophobic surface: 626.463  Hydrophilic surface: 233.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.