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PUBCHEM-ZINC00922024

 MMsINC code: MMs02743080
Type: Neutral
Formula: C30H31N3O3S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)c1cc2c(nc1)cccc
2
InChI:   InChI=1/C30H31N3O3S/c1-36-25-15-13-21(14-16-25)29(30(35)32-23-9-3-2-4-10-23)33(28(34)19-26-11-7-17-37-26)24-18-22-8-5-6-12-27(22)31-20-24/h5-8,11-18,20,23,29H,2-4,9-10,19H2,1H3,(H,32,35)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.662 g/mol  logS: -7.16755  SlogP: 6.16627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218961  Sterimol/B1: 2.5551  Sterimol/B2: 3.44411  Sterimol/B3: 7.85903
  Sterimol/B4: 13.8686  Sterimol/L: 15.9636 
 
 Surface and Volume Properties
  Accessible surface: 806.195  Positive charged surface: 507.302  Negative charged surface: 294.293  Volume: 493.125
  Hydrophobic surface: 744.392  Hydrophilic surface: 61.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.