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NCID-ZINC01762360

 MMsINC code: MMs02368050
Type: Neutral
Formula: C29H26N2O5S
SMILES:   S(=O)(=O)(n1c2c(cc1C(=O)C=1CCCN(C=1)CC(=O)c1ccc(OC)cc1)cccc2
)c1ccccc1
InChI:   InChI=1/C29H26N2O5S/c1-36-24-15-13-21(14-16-24)28(32)20-30-17-7-9-23(19-30)29(33)27-18-22-8-5-6-12-26(22)31(27)37(34,35)25-10-3-2-4-11-25/h2-6,8,10-16,18-19H,7,9,17,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.602 g/mol  logS: -6.63578  SlogP: 4.9322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0592938  Sterimol/B1: 3.32743  Sterimol/B2: 5.31263  Sterimol/B3: 5.37161
  Sterimol/B4: 6.97638  Sterimol/L: 21.7543 
 
 Surface and Volume Properties
  Accessible surface: 783.95  Positive charged surface: 461.049  Negative charged surface: 319.016  Volume: 474.5
  Hydrophobic surface: 679.75  Hydrophilic surface: 104.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.