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PUBCHEM-ZINC02962045

 MMsINC code: MMs02967839
Type: Neutral
Formula: C31H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1cc2c(cc1)cccc2)c1ccc(O
C)cc1
InChI:   InChI=1/C31H26N2O4S/c1-37-27-17-19-28(20-18-27)38(35,36)33(22-23-9-3-2-4-10-23)30-14-8-7-13-29(30)31(34)32-26-16-15-24-11-5-6-12-25(24)21-26/h2-21H,22H2,1H3,(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.625 g/mol  logS: -8.78845  SlogP: 6.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105846  Sterimol/B1: 2.6386  Sterimol/B2: 3.71325  Sterimol/B3: 5.26168
  Sterimol/B4: 8.97866  Sterimol/L: 21.3986 
 
 Surface and Volume Properties
  Accessible surface: 753.52  Positive charged surface: 446.052  Negative charged surface: 301.499  Volume: 491
  Hydrophobic surface: 693.205  Hydrophilic surface: 60.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.