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ENAMINE-ZINC02629853

 MMsINC code: MMs01261482
Type: Neutral
Formula: C23H22N6O2S
SMILES:   S(C(C(=O)Nc1cc(ccc1OC)C)c1ccccc1)c1nnc(n1N)-c1cccnc1
InChI:   InChI=1/C23H22N6O2S/c1-15-10-11-19(31-2)18(13-15)26-22(30)20(16-7-4-3-5-8-16)32-23-28-27-21(29(23)24)17-9-6-12-25-14-17/h3-14,20H,24H2,1-2H3,(H,26,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.535 g/mol  logS: -7.3026  SlogP: 3.93852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113892  Sterimol/B1: 2.51297  Sterimol/B2: 4.13353  Sterimol/B3: 7.24345
  Sterimol/B4: 7.73985  Sterimol/L: 20.4184 
 
 Surface and Volume Properties
  Accessible surface: 732.98  Positive charged surface: 473.88  Negative charged surface: 259.101  Volume: 414.875
  Hydrophobic surface: 578.771  Hydrophilic surface: 154.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.