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CHEMDIV-ZINC05057659

 MMsINC code: MMs00984942
Type: Neutral
Formula: C22H30N2O2S
SMILES:   S(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H30N2O2S/c1-14-7-5-9-18(11-14)22-24-20(17(4)26-22)12-27-13-21(25)23-19-10-6-8-15(2)16(19)3/h5,7,9,11,15-16,19H,6,8,10,12-13H2,1-4H3,(H,23,25)/t15-,16+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.56 g/mol  logS: -7.15144  SlogP: 5.39894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403346  Sterimol/B1: 2.80328  Sterimol/B2: 5.12344  Sterimol/B3: 5.28223
  Sterimol/B4: 5.72697  Sterimol/L: 22.2099 
 
 Surface and Volume Properties
  Accessible surface: 721.661  Positive charged surface: 479.259  Negative charged surface: 242.402  Volume: 395.375
  Hydrophobic surface: 590.332  Hydrophilic surface: 131.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.