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PUBCHEM-ZINC04806645

 MMsINC code: MMs03173650
Type: Neutral
Formula: C20H29N3O3S
SMILES:   S1CC(NC12CCN(CC2)C(=O)c1cc(OC)ccc1)C(=O)NC(CC)C
InChI:   InChI=1/C20H29N3O3S/c1-4-14(2)21-18(24)17-13-27-20(22-17)8-10-23(11-9-20)19(25)15-6-5-7-16(12-15)26-3/h5-7,12,14,17,22H,4,8-11,13H2,1-3H3,(H,21,24)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.536 g/mol  logS: -4.02016  SlogP: 2.2472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528802  Sterimol/B1: 3.25258  Sterimol/B2: 3.62534  Sterimol/B3: 4.0898
  Sterimol/B4: 8.41345  Sterimol/L: 17.7346 
 
 Surface and Volume Properties
  Accessible surface: 677.075  Positive charged surface: 468.781  Negative charged surface: 208.294  Volume: 381.875
  Hydrophobic surface: 521.476  Hydrophilic surface: 155.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.