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CHEMBLOCK-ZINC04580386

 MMsINC code: MMs00558983
Type: Neutral
Formula: C20H28N2O3S
SMILES:   S(=O)(=O)(NC1CC(NC(C1)(C)C)(C)C)c1c2c(cccc2)c(OC)cc1
InChI:   InChI=1/C20H28N2O3S/c1-19(2)12-14(13-20(3,4)22-19)21-26(23,24)18-11-10-17(25-5)15-8-6-7-9-16(15)18/h6-11,14,21-22H,12-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.521 g/mol  logS: -4.77928  SlogP: 3.4359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238145  Sterimol/B1: 2.48688  Sterimol/B2: 4.4024  Sterimol/B3: 5.90964
  Sterimol/B4: 7.67896  Sterimol/L: 14.3866 
 
 Surface and Volume Properties
  Accessible surface: 600.899  Positive charged surface: 393.47  Negative charged surface: 201.204  Volume: 363.75
  Hydrophobic surface: 459.242  Hydrophilic surface: 141.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00558984
CHEMBLOCK-ZINC04580386