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PUBCHEM-ZINC05978631

 MMsINC code: MMs03473985
Type: Neutral
Formula: C20H30N2O3S
SMILES:   S(CC(NC(=O)C)C(=O)NCC1OCCC1)c1ccc(cc1)CCCC
InChI:   InChI=1/C20H30N2O3S/c1-3-4-6-16-8-10-18(11-9-16)26-14-19(22-15(2)23)20(24)21-13-17-7-5-12-25-17/h8-11,17,19H,3-7,12-14H2,1-2H3,(H,21,24)(H,22,23)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.537 g/mol  logS: -5.47338  SlogP: 2.92117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475913  Sterimol/B1: 2.97507  Sterimol/B2: 3.37759  Sterimol/B3: 3.74583
  Sterimol/B4: 10.6495  Sterimol/L: 19.2372 
 
 Surface and Volume Properties
  Accessible surface: 720.007  Positive charged surface: 507.239  Negative charged surface: 212.768  Volume: 381.625
  Hydrophobic surface: 586.589  Hydrophilic surface: 133.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.