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ENAMINE-ZINC03303059

 MMsINC code: MMs01359618
Type: Neutral
Formula: C30H34N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)Nc2c(cccc2C(C)C)C(C)C)
=O)c(OC)cc1
InChI:   InChI=1/C30H34N2O6S/c1-19(2)23-10-8-11-24(20(3)4)29(23)31-28(33)18-38-30(34)25-17-22(13-14-27(25)37-5)39(35,36)32-16-15-21-9-6-7-12-26(21)32/h6-14,17,19-20H,15-16,18H2,1-5H3,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.676 g/mol  logS: -8.11653  SlogP: 5.48887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18912  Sterimol/B1: 2.26013  Sterimol/B2: 6.37197  Sterimol/B3: 7.8824
  Sterimol/B4: 9.16604  Sterimol/L: 16.8833 
 
 Surface and Volume Properties
  Accessible surface: 856.228  Positive charged surface: 554.519  Negative charged surface: 301.71  Volume: 519.5
  Hydrophobic surface: 671.365  Hydrophilic surface: 184.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.