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CHEMBLOCK-ZINC04578106

 MMsINC code: MMs00558838
Type: Neutral
Formula: C25H33NO3S
SMILES:   S(=O)(=O)(NC(CC)C12CC3CC(C1)CC(C2)C3)c1c2c(cccc2)c(OCC)cc1
InChI:   InChI=1/C25H33NO3S/c1-3-24(25-14-17-11-18(15-25)13-19(12-17)16-25)26-30(27,28)23-10-9-22(29-4-2)20-7-5-6-8-21(20)23/h5-10,17-19,24,26H,3-4,11-16H2,1-2H3/t17-,18+,19-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.609 g/mol  logS: -7.72503  SlogP: 5.5118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282651  Sterimol/B1: 2.01717  Sterimol/B2: 3.79985  Sterimol/B3: 6.36538
  Sterimol/B4: 8.94262  Sterimol/L: 14.7515 
 
 Surface and Volume Properties
  Accessible surface: 623.534  Positive charged surface: 430.287  Negative charged surface: 188.311  Volume: 412.625
  Hydrophobic surface: 524.96  Hydrophilic surface: 98.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.