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NCID-ZINC05011908

 MMsINC code: MMs02427870
Type: Neutral
Formula: C27H28N2O5S
SMILES:   S=C(NC1C2=CC(=O)C(OC)=CC=C2c2c(cc(OC)c(OC)c2OC)CC1)Nc1ccccc1
InChI:   InChI=1/C27H28N2O5S/c1-31-22-13-11-18-19(15-21(22)30)20(29-27(35)28-17-8-6-5-7-9-17)12-10-16-14-23(32-2)25(33-3)26(34-4)24(16)18/h5-9,11,13-15,20H,10,12H2,1-4H3,(H2,28,29,35)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.596 g/mol  logS: -7.05275  SlogP: 4.43657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.266857  Sterimol/B1: 2.48153  Sterimol/B2: 4.75008  Sterimol/B3: 5.70924
  Sterimol/B4: 12.0805  Sterimol/L: 16.8354 
 
 Surface and Volume Properties
  Accessible surface: 749.5  Positive charged surface: 549.835  Negative charged surface: 199.665  Volume: 457.875
  Hydrophobic surface: 626.521  Hydrophilic surface: 122.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.