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CHEMDIV-ZINC04909536

 MMsINC code: MMs00964014
Type: Neutral
Formula: C24H24N2O2S
SMILES:   s1c-2c(cc1C(=O)N1CC(N(CC1)c1ccc(cc1)C)C)COc1c-2cccc1
InChI:   InChI=1/C24H24N2O2S/c1-16-7-9-19(10-8-16)26-12-11-25(14-17(26)2)24(27)22-13-18-15-28-21-6-4-3-5-20(21)23(18)29-22/h3-10,13,17H,11-12,14-15H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -6.47137  SlogP: 5.23322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650602  Sterimol/B1: 2.2746  Sterimol/B2: 2.97422  Sterimol/B3: 4.78642
  Sterimol/B4: 7.73309  Sterimol/L: 19.1791 
 
 Surface and Volume Properties
  Accessible surface: 670.647  Positive charged surface: 418.665  Negative charged surface: 251.982  Volume: 386.75
  Hydrophobic surface: 589.55  Hydrophilic surface: 81.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.