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PUBCHEM-ZINC03090138

 MMsINC code: MMs02992086
Type: Neutral
Formula: C30H22N2O4S2
SMILES:   S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1c2c(ccc1)c(S(=O)(=O)Nc1c3c(ccc
1)cccc3)ccc2
InChI:   InChI=1/C30H22N2O4S2/c33-37(34,31-27-17-5-11-21-9-1-3-13-23(21)27)29-19-7-16-26-25(29)15-8-20-30(26)38(35,36)32-28-18-6-12-22-10-2-4-14-24(22)28/h1-20,31-32H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.648 g/mol  logS: -10.3422  SlogP: 6.7478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.4758  Sterimol/B1: 2.59467  Sterimol/B2: 3.17704  Sterimol/B3: 7.37281
  Sterimol/B4: 9.15214  Sterimol/L: 12.0438 
 
 Surface and Volume Properties
  Accessible surface: 664.332  Positive charged surface: 341.347  Negative charged surface: 307.275  Volume: 471.75
  Hydrophobic surface: 526.315  Hydrophilic surface: 138.017
 
 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: 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.