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CHEMDIV-ZINC02939228

 MMsINC code: MMs00894494
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1cc(OC)ccc1)c1ccc(OC)cc1
InChI:   InChI=1/C20H25N3O5S/c1-27-17-6-8-19(9-7-17)29(25,26)23-12-10-22(11-13-23)15-20(24)21-16-4-3-5-18(14-16)28-2/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=127.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -3.44236  SlogP: 1.6488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692942  Sterimol/B1: 2.43475  Sterimol/B2: 4.42485  Sterimol/B3: 4.45912
  Sterimol/B4: 8.07726  Sterimol/L: 19.7911 
 
 Surface and Volume Properties
  Accessible surface: 687.108  Positive charged surface: 489.173  Negative charged surface: 197.935  Volume: 383.25
  Hydrophobic surface: 570.188  Hydrophilic surface: 116.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00894495
CHEMDIV-ZINC02939228