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PUBCHEM-ZINC00747842

 MMsINC code: MMs02736924
Type: Neutral
Formula: C30H30N4O3S
SMILES:   S(=O)(=O)(Nc1cc(C(=O)N2CCCCC2)c(N2CCc3c(C2)cccc3)cc1)c1c2ncc
cc2ccc1
InChI:   InChI=1/C30H30N4O3S/c35-30(33-17-4-1-5-18-33)26-20-25(13-14-27(26)34-19-15-22-8-2-3-9-24(22)21-34)32-38(36,37)28-12-6-10-23-11-7-16-31-29(23)28/h2-3,6-14,16,20,32H,1,4-5,15,17-19,21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.661 g/mol  logS: -6.30873  SlogP: 5.49077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180862  Sterimol/B1: 2.93169  Sterimol/B2: 3.93373  Sterimol/B3: 5.09424
  Sterimol/B4: 11.3892  Sterimol/L: 16.426 
 
 Surface and Volume Properties
  Accessible surface: 733.981  Positive charged surface: 446.55  Negative charged surface: 281.748  Volume: 485.625
  Hydrophobic surface: 623.762  Hydrophilic surface: 110.219
 
 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.