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CHEMDIV-ZINC06783245

 MMsINC code: MMs01022798
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1cccc1C1N(CC(C)C)C(=O)c2c(cccc2)C1C(=O)Nc1ncccc1
InChI:   InChI=1/C23H23N3O2S/c1-15(2)14-26-21(18-10-7-13-29-18)20(16-8-3-4-9-17(16)23(26)28)22(27)25-19-11-5-6-12-24-19/h3-13,15,20-21H,14H2,1-2H3,(H,24,25,27)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -4.83832  SlogP: 4.814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18707  Sterimol/B1: 4.2486  Sterimol/B2: 4.38  Sterimol/B3: 5.33759
  Sterimol/B4: 7.66397  Sterimol/L: 15.5053 
 
 Surface and Volume Properties
  Accessible surface: 621.814  Positive charged surface: 398.715  Negative charged surface: 223.099  Volume: 386.125
  Hydrophobic surface: 520.318  Hydrophilic surface: 101.496
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.