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PUBCHEM-ZINC05919836

 MMsINC code: MMs03443654
Type: Neutral
Formula: C21H25NOS
SMILES:   S(C(C(=O)NC1CCCCC1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NOS/c1-16-10-8-9-15-19(16)22-21(23)20(17-11-4-2-5-12-17)24-18-13-6-3-7-14-18/h2-7,11-14,16,19-20H,8-10,15H2,1H3,(H,22,23)/t16-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.503 g/mol  logS: -6.01966  SlogP: 5.3104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133862  Sterimol/B1: 2.14278  Sterimol/B2: 3.34514  Sterimol/B3: 4.57209
  Sterimol/B4: 8.81542  Sterimol/L: 15.2724 
 
 Surface and Volume Properties
  Accessible surface: 589.047  Positive charged surface: 368.976  Negative charged surface: 220.071  Volume: 345.875
  Hydrophobic surface: 521.716  Hydrophilic surface: 67.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.