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CHEMDIV-ZINC03640895

 MMsINC code: MMs00913019
Type: Neutral
Formula: C22H27N3O4S
SMILES:   S(=O)(=O)(N1CCN(C(=O)CN2CCCC2)C1c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C22H27N3O4S/c1-29-19-11-9-18(10-12-19)22-24(21(26)17-23-13-5-6-14-23)15-16-25(22)30(27,28)20-7-3-2-4-8-20/h2-4,7-12,22H,5-6,13-17H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.541 g/mol  logS: -3.66314  SlogP: 2.4182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147233  Sterimol/B1: 2.50777  Sterimol/B2: 3.96658  Sterimol/B3: 4.88021
  Sterimol/B4: 11.0352  Sterimol/L: 16.63 
 
 Surface and Volume Properties
  Accessible surface: 695.161  Positive charged surface: 490.873  Negative charged surface: 204.287  Volume: 402.375
  Hydrophobic surface: 624.084  Hydrophilic surface: 71.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00913020
CHEMDIV-ZINC03640895