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ASINEX-ZINC00794376

 MMsINC code: MMs00166276
Type: Neutral
Formula: C21H29N3O4S
SMILES:   S(=O)(=O)(N(CC(O)CN1CCN(CC1)C)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C21H29N3O4S/c1-22-12-14-23(15-13-22)16-18(25)17-24(20-10-6-7-11-21(20)28-2)29(26,27)19-8-4-3-5-9-19/h3-11,18,25H,12-17H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.546 g/mol  logS: -2.91476  SlogP: 1.4988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208873  Sterimol/B1: 3.56765  Sterimol/B2: 5.31215  Sterimol/B3: 6.2348
  Sterimol/B4: 6.37557  Sterimol/L: 15.4708 
 
 Surface and Volume Properties
  Accessible surface: 634.267  Positive charged surface: 469.985  Negative charged surface: 164.282  Volume: 400.5
  Hydrophobic surface: 560.807  Hydrophilic surface: 73.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00166277
ASINEX-ZINC00794376