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PUBCHEM-ZINC02870750

 MMsINC code: MMs02948552
Type: Neutral
Formula: C28H24N4O5S
SMILES:   S(=O)(=O)(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1cc(ccc1C)-c1nc2c
(nc1)cccc2)C
InChI:   InChI=1/C28H24N4O5S/c1-17-11-12-18(24-16-29-21-9-5-6-10-22(21)30-24)15-23(17)31-26(33)25(13-14-38(2,36)37)32-27(34)19-7-3-4-8-20(19)28(32)35/h3-12,15-16,25H,13-14H2,1-2H3,(H,31,33)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.589 g/mol  logS: -6.09895  SlogP: 3.64322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482182  Sterimol/B1: 2.28169  Sterimol/B2: 4.2401  Sterimol/B3: 4.25203
  Sterimol/B4: 13.0184  Sterimol/L: 19.6815 
 
 Surface and Volume Properties
  Accessible surface: 806.765  Positive charged surface: 427.527  Negative charged surface: 373.846  Volume: 471.375
  Hydrophobic surface: 622.633  Hydrophilic surface: 184.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.