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ENAMINE-ZINC03307314

 MMsINC code: MMs01361941
Type: Neutral
Formula: C20H20N2O3S2
SMILES:   s1c2cc(NC(=O)c3ccc(OCC4OCCC4)cc3)ccc2nc1SC
InChI:   InChI=1/C20H20N2O3S2/c1-26-20-22-17-9-6-14(11-18(17)27-20)21-19(23)13-4-7-15(8-5-13)25-12-16-3-2-10-24-16/h4-9,11,16H,2-3,10,12H2,1H3,(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -6.40852  SlogP: 4.8283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112907  Sterimol/B1: 2.89434  Sterimol/B2: 3.17627  Sterimol/B3: 3.48868
  Sterimol/B4: 4.9946  Sterimol/L: 23.8451 
 
 Surface and Volume Properties
  Accessible surface: 688.98  Positive charged surface: 407.088  Negative charged surface: 281.892  Volume: 362.5
  Hydrophobic surface: 568.872  Hydrophilic surface: 120.108
 
 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: no related molecules available.