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CHEMDIV-ZINC06722069

 MMsINC code: MMs01001645
Type: Neutral
Formula: C24H19N3O2S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)Nc1cc2c(nc1)cccc2
InChI:   InChI=1/C24H19N3O2S/c1-27-22(20-11-6-12-30-20)21(17-8-3-4-9-18(17)24(27)29)23(28)26-16-13-15-7-2-5-10-19(15)25-14-16/h2-14,21-22H,1H3,(H,26,28)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.501 g/mol  logS: -5.64299  SlogP: 4.941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117488  Sterimol/B1: 2.36129  Sterimol/B2: 2.75471  Sterimol/B3: 6.07415
  Sterimol/B4: 8.34929  Sterimol/L: 18.0992 
 
 Surface and Volume Properties
  Accessible surface: 645.202  Positive charged surface: 384.785  Negative charged surface: 255.501  Volume: 385
  Hydrophobic surface: 575.279  Hydrophilic surface: 69.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.