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PUBCHEM-ZINC02094399

 MMsINC code: MMs02872211
Type: Neutral
Formula: C28H29N3O4S
SMILES:   S=C(Nc1cc(OC)c(OC)cc1Cc1nccc2c1cc(OC)c(OC)c2)NCc1ccccc1
InChI:   InChI=1/C28H29N3O4S/c1-32-24-13-19-10-11-29-23(21(19)15-26(24)34-3)12-20-14-25(33-2)27(35-4)16-22(20)31-28(36)30-17-18-8-6-5-7-9-18/h5-11,13-16H,12,17H2,1-4H3,(H2,30,31,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.623 g/mol  logS: -7.18984  SlogP: 5.61297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804615  Sterimol/B1: 2.27851  Sterimol/B2: 2.40124  Sterimol/B3: 5.76984
  Sterimol/B4: 11.9037  Sterimol/L: 18.6368 
 
 Surface and Volume Properties
  Accessible surface: 768.791  Positive charged surface: 555.735  Negative charged surface: 203.372  Volume: 482.5
  Hydrophobic surface: 666.408  Hydrophilic surface: 102.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.