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CHEMBLOCK-ZINC04761362

 MMsINC code: MMs00577692
Type: Neutral
Formula: C24H27NO2S
SMILES:   S(=O)(=O)(NCC(C1CCCCC1)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H27NO2S/c26-28(27,23-16-15-19-9-7-8-14-22(19)17-23)25-18-24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1,3-4,7-11,14-17,21,24-25H,2,5-6,12-13,18H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.551 g/mol  logS: -7.60594  SlogP: 5.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108971  Sterimol/B1: 2.64917  Sterimol/B2: 3.45508  Sterimol/B3: 4.6783
  Sterimol/B4: 9.4784  Sterimol/L: 15.7919 
 
 Surface and Volume Properties
  Accessible surface: 660.425  Positive charged surface: 388.534  Negative charged surface: 262.163  Volume: 385.375
  Hydrophobic surface: 590.253  Hydrophilic surface: 70.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.