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ENAMINE-ZINC03381035

 MMsINC code: MMs01406914
Type: Neutral
Formula: C22H26N2O2S
SMILES:   s1c2c(nc1C1CCN(CC1)CC(O)COc1cc(ccc1)C)cccc2
InChI:   InChI=1/C22H26N2O2S/c1-16-5-4-6-19(13-16)26-15-18(25)14-24-11-9-17(10-12-24)22-23-20-7-2-3-8-21(20)27-22/h2-8,13,17-18,25H,9-12,14-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -4.37777  SlogP: 4.22402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261494  Sterimol/B1: 2.35768  Sterimol/B2: 3.11323  Sterimol/B3: 3.8668
  Sterimol/B4: 6.4096  Sterimol/L: 22.7426 
 
 Surface and Volume Properties
  Accessible surface: 684.331  Positive charged surface: 445.715  Negative charged surface: 238.617  Volume: 378.875
  Hydrophobic surface: 614.953  Hydrophilic surface: 69.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01406915
ENAMINE-ZINC03381035