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PUBCHEM-ZINC01456862

 MMsINC code: MMs02807880
Type: Neutral
Formula: C30H28N4O4S2
SMILES:   S(=O)(=O)(NCCc1c2c([nH]c1)cccc2)c1c2c(ccc1)c(S(=O)(=O)NCCc1c
3c([nH]c1)cccc3)ccc2
InChI:   InChI=1/C30H28N4O4S2/c35-39(36,33-17-15-21-19-31-27-11-3-1-7-23(21)27)29-13-5-10-26-25(29)9-6-14-30(26)40(37,38)34-18-16-22-20-32-28-12-4-2-8-24(22)28/h1-14,19-20,31-34H,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.71 g/mol  logS: -7.17726  SlogP: 4.84434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118148  Sterimol/B1: 4.14272  Sterimol/B2: 4.24106  Sterimol/B3: 5.77015
  Sterimol/B4: 8.67794  Sterimol/L: 19.4187 
 
 Surface and Volume Properties
  Accessible surface: 858.9  Positive charged surface: 453.284  Negative charged surface: 392.082  Volume: 516.75
  Hydrophobic surface: 621.603  Hydrophilic surface: 237.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.