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PUBCHEM-ZINC03098707

 MMsINC code: MMs02993322
Type: Neutral
Formula: C30H26N2O6S2
SMILES:   S(=O)(=O)(Nc1cc(NS(=O)(=O)c2ccc(cc2)C)cc(-c2c3c(ccc2O)cccc3)
c1O)c1ccc(cc1)C
InChI:   InChI=1/C30H26N2O6S2/c1-19-7-12-23(13-8-19)39(35,36)31-22-17-26(29-25-6-4-3-5-21(25)11-16-28(29)33)30(34)27(18-22)32-40(37,38)24-14-9-20(2)10-15-24/h3-18,31-34H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.678 g/mol  logS: -9.23676  SlogP: 6.13644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158489  Sterimol/B1: 4.12014  Sterimol/B2: 4.98542  Sterimol/B3: 5.75462
  Sterimol/B4: 8.6061  Sterimol/L: 18.0275 
 
 Surface and Volume Properties
  Accessible surface: 778.874  Positive charged surface: 412.684  Negative charged surface: 358.46  Volume: 505.125
  Hydrophobic surface: 555.736  Hydrophilic surface: 223.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.