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PUBCHEM-ZINC04413924

 MMsINC code: MMs03119992
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ncccc1)c1cc(C)c(OCC)cc1
InChI:   InChI=1/C21H27N3O4S/c1-3-28-20-8-7-19(14-16(20)2)29(26,27)24-12-9-17(10-13-24)21(25)23-15-18-6-4-5-11-22-18/h4-8,11,14,17H,3,9-10,12-13,15H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -2.98061  SlogP: 2.77222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10584  Sterimol/B1: 2.35102  Sterimol/B2: 4.0898  Sterimol/B3: 4.84396
  Sterimol/B4: 10.1263  Sterimol/L: 18.0147 
 
 Surface and Volume Properties
  Accessible surface: 705.291  Positive charged surface: 476.105  Negative charged surface: 229.185  Volume: 393
  Hydrophobic surface: 568.284  Hydrophilic surface: 137.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.