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SPECS-ZINC02183388

 MMsINC code: MMs03936130
Type: Neutral
Formula: C28H31NO5S
SMILES:   S1(=O)c2c(ccc(OC)c2)C(Oc2ccc(OCCN(CC)CC)cc2)=C1c1ccc(OC)cc1
InChI:   InChI=1/C28H31NO5S/c1-5-29(6-2)17-18-33-22-11-13-23(14-12-22)34-27-25-16-15-24(32-4)19-26(25)35(30)28(27)20-7-9-21(31-3)10-8-20/h7-16,19H,5-6,17-18H2,1-4H3/t35-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.624 g/mol  logS: -6.65891  SlogP: 5.4504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570627  Sterimol/B1: 3.78466  Sterimol/B2: 4.3284  Sterimol/B3: 8.46188
  Sterimol/B4: 8.53694  Sterimol/L: 17.9259 
 
 Surface and Volume Properties
  Accessible surface: 817.978  Positive charged surface: 580.038  Negative charged surface: 237.94  Volume: 475.75
  Hydrophobic surface: 700.757  Hydrophilic surface: 117.221
 
 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


MMs03936131
SPECS-ZINC02183388