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PUBCHEM-ZINC01094357

 MMsINC code: MMs02768569
Type: Neutral
Formula: C18H22N2OS
SMILES:   S(CC(=O)NC1CCCCC1C)c1c2ncccc2ccc1
InChI:   InChI=1/C18H22N2OS/c1-13-6-2-3-9-15(13)20-17(21)12-22-16-10-4-7-14-8-5-11-19-18(14)16/h4-5,7-8,10-11,13,15H,2-3,6,9,12H2,1H3,(H,20,21)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.453 g/mol  logS: -4.8403  SlogP: 4.0218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687767  Sterimol/B1: 2.20058  Sterimol/B2: 4.317  Sterimol/B3: 5.2092
  Sterimol/B4: 6.65898  Sterimol/L: 17.0688 
 
 Surface and Volume Properties
  Accessible surface: 576.544  Positive charged surface: 380.084  Negative charged surface: 190.505  Volume: 313.5
  Hydrophobic surface: 481.03  Hydrophilic surface: 95.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.