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ACROSORGANICS-ZINC04261884

 MMsINC code: MMs00016976
Type: Neutral
Formula: C28H22N2O8S2
SMILES:   S(O)(=O)(=O)c1cc(ccc1Nc1c2c(ccc1)C(=O)c1c(cccc1Nc1ccc(cc1S(O
)(=O)=O)C)C2=O)C
InChI:   InChI=1/C28H22N2O8S2/c1-15-9-11-19(23(13-15)39(33,34)35)29-21-7-3-5-17-25(21)27(31)18-6-4-8-22(26(18)28(17)32)30-20-12-10-16(2)14-24(20)40(36,37)38/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.622 g/mol  logS: -8.17362  SlogP: 3.92804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170223  Sterimol/B1: 2.35281  Sterimol/B2: 5.30876  Sterimol/B3: 7.11391
  Sterimol/B4: 7.94847  Sterimol/L: 17.803 
 
 Surface and Volume Properties
  Accessible surface: 794.441  Positive charged surface: 415.559  Negative charged surface: 378.883  Volume: 478.125
  Hydrophobic surface: 543.821  Hydrophilic surface: 250.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs00016977
ACROSORGANICS-ZINC04261884