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PUBCHEM-ZINC04780171

MMsINC code: MMs03170352

Type: Neutral
Formula: C28H27N3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CCc2ccccc2)/C/1=N\CCc1cc
ccc1
InChI:   InChI=1/C28H27N3OS2/c1-2-30-23-15-9-10-16-24(23)33-27(30)25-26(32)31(20-18-22-13-7-4-8-14-22)28(34-25)29-19-17-21-11-5-3-6-12-21/h3-16H,2,17-20H2,1H3/b27-25+,29-28-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.676 g/mol  logS: -7.71528  SlogP: 6.20444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415363  Sterimol/B1: 2.03487  Sterimol/B2: 5.14888  Sterimol/B3: 8.24494
  Sterimol/B4: 9.79429  Sterimol/L: 18.4869 
 
 Surface and Volume Properties
  Accessible surface: 802.027  Positive charged surface: 471.667  Negative charged surface: 330.361  Volume: 469.625
  Hydrophobic surface: 695.448  Hydrophilic surface: 106.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.