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CHEMBRIDGE-ZINC02874313

 MMsINC code: MMs00731234
Type: Neutral
Formula: C23H25NO4S
SMILES:   S1\C(=C/c2ccc(OCCCOc3ccc(cc3)C(C)(C)C)cc2)\C(=O)NC1=O
InChI:   InChI=1/C23H25NO4S/c1-23(2,3)17-7-11-19(12-8-17)28-14-4-13-27-18-9-5-16(6-10-18)15-20-21(25)24-22(26)29-20/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,26)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -7.20711  SlogP: 5.1559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143716  Sterimol/B1: 2.41345  Sterimol/B2: 4.79906  Sterimol/B3: 5.8321
  Sterimol/B4: 5.90881  Sterimol/L: 22.1755 
 
 Surface and Volume Properties
  Accessible surface: 720.824  Positive charged surface: 423.152  Negative charged surface: 297.672  Volume: 394.25
  Hydrophobic surface: 490.242  Hydrophilic surface: 230.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.