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IBS-ZINC04086669

 MMsINC code: MMs01879791
Type: Neutral
Formula: C24H20N2O3S
SMILES:   s1cccc1C1c2c([nH]c3c2cccc3)C2N(C1)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C24H20N2O3S/c1-28-17-10-9-14-20(23(17)29-2)24(27)26-12-15(18-8-5-11-30-18)19-13-6-3-4-7-16(13)25-21(19)22(14)26/h3-11,15,22,25H,12H2,1-2H3/t15-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -5.4919  SlogP: 5.0328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558136  Sterimol/B1: 2.81155  Sterimol/B2: 4.38795  Sterimol/B3: 4.51562
  Sterimol/B4: 6.83794  Sterimol/L: 16.843 
 
 Surface and Volume Properties
  Accessible surface: 648.2  Positive charged surface: 414.889  Negative charged surface: 230.363  Volume: 381.625
  Hydrophobic surface: 585.691  Hydrophilic surface: 62.509
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.