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PUBCHEM-ZINC03122206

 MMsINC code: MMs02996779
Type: Neutral
Formula: C31H27NO4S
SMILES:   S(=O)(=O)(N1CCOc2c(-c3c4c(ccc3OCC1)cccc4)c1c(cc2)cccc1)c1ccc
(cc1)C
InChI:   InChI=1/C31H27NO4S/c1-22-10-14-25(15-11-22)37(33,34)32-18-20-35-28-16-12-23-6-2-4-8-26(23)30(28)31-27-9-5-3-7-24(27)13-17-29(31)36-21-19-32/h2-17H,18-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.626 g/mol  logS: -9.99844  SlogP: 6.43052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942865  Sterimol/B1: 3.07371  Sterimol/B2: 6.04306  Sterimol/B3: 6.13774
  Sterimol/B4: 6.43556  Sterimol/L: 19.3382 
 
 Surface and Volume Properties
  Accessible surface: 714.236  Positive charged surface: 426.142  Negative charged surface: 272.523  Volume: 472.25
  Hydrophobic surface: 686.778  Hydrophilic surface: 27.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.