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PUBCHEM-ZINC04782564

 MMsINC code: MMs03170959
Type: Neutral
Formula: C30H32N4OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CCc2ccccc2)/C/1=N\c1ccc(
N(CC)CC)cc1
InChI:   InChI=1/C30H32N4OS2/c1-4-32(5-2)24-18-16-23(17-19-24)31-30-34(21-20-22-12-8-7-9-13-22)28(35)27(37-30)29-33(6-3)25-14-10-11-15-26(25)36-29/h7-19H,4-6,20-21H2,1-3H3/b29-27+,31-30-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.745 g/mol  logS: -8.2916  SlogP: 7.13967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429636  Sterimol/B1: 2.09381  Sterimol/B2: 4.84345  Sterimol/B3: 5.49986
  Sterimol/B4: 13.5807  Sterimol/L: 18.5351 
 
 Surface and Volume Properties
  Accessible surface: 850.478  Positive charged surface: 522.957  Negative charged surface: 327.521  Volume: 515
  Hydrophobic surface: 683.637  Hydrophilic surface: 166.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.