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PUBCHEM-ZINC01076807

 MMsINC code: MMs02765159
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1cc(C)c(OCC(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C21H27N3O4S/c1-16-12-19(29(26,27)24-18-7-3-2-4-8-18)9-10-20(16)28-15-21(25)23-14-17-6-5-11-22-13-17/h5-6,9-13,18,24H,2-4,7-8,14-15H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.58718  SlogP: 2.96262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558447  Sterimol/B1: 2.31223  Sterimol/B2: 2.94714  Sterimol/B3: 5.61882
  Sterimol/B4: 9.79689  Sterimol/L: 18.9079 
 
 Surface and Volume Properties
  Accessible surface: 717.377  Positive charged surface: 490.77  Negative charged surface: 226.607  Volume: 392
  Hydrophobic surface: 567.163  Hydrophilic surface: 150.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.