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PUBCHEM-ZINC03001522

 MMsINC code: MMs02978148
Type: Neutral
Formula: C26H26N2O4S2
SMILES:   S(=O)(=O)(CC)C(S(=O)(=O)CC)=C(Nc1c2c(ccc1)cccc2)Nc1c2c(ccc1)
cccc2
InChI:   InChI=1/C26H26N2O4S2/c1-3-33(29,30)26(34(31,32)4-2)25(27-23-17-9-13-19-11-5-7-15-21(19)23)28-24-18-10-14-20-12-6-8-16-22(20)24/h5-18,27-28H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.636 g/mol  logS: -8.1535  SlogP: 5.513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372154  Sterimol/B1: 2.30593  Sterimol/B2: 3.5397  Sterimol/B3: 7.2013
  Sterimol/B4: 10.0204  Sterimol/L: 14.7121 
 
 Surface and Volume Properties
  Accessible surface: 726.004  Positive charged surface: 380.524  Negative charged surface: 326.323  Volume: 450.125
  Hydrophobic surface: 613.454  Hydrophilic surface: 112.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.