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COMGENEX-ZINC04915165

 MMsINC code: MMs01167960
Type: Neutral
Formula: C17H25NO3S
SMILES:   S1CCN(C(=O)CC(C)(C)C)C1c1ccc(OC)cc1OC
InChI:   InChI=1/C17H25NO3S/c1-17(2,3)11-15(19)18-8-9-22-16(18)13-7-6-12(20-4)10-14(13)21-5/h6-7,10,16H,8-9,11H2,1-5H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.457 g/mol  logS: -4.30202  SlogP: 3.8095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191276  Sterimol/B1: 2.17241  Sterimol/B2: 5.51916  Sterimol/B3: 6.0508
  Sterimol/B4: 6.22737  Sterimol/L: 13.6227 
 
 Surface and Volume Properties
  Accessible surface: 571.437  Positive charged surface: 435.635  Negative charged surface: 135.802  Volume: 319
  Hydrophobic surface: 459.954  Hydrophilic surface: 111.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.