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ENAMINE-ZINC03333021

 MMsINC code: MMs01377952
Type: Neutral
Formula: C22H23N3O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)CC(=O)Nc1ccccc1Oc1ccccc1
InChI:   InChI=1/C22H23N3O4S2/c26-21(23-19-9-4-5-10-20(19)29-18-7-2-1-3-8-18)17-24-12-14-25(15-13-24)31(27,28)22-11-6-16-30-22/h1-11,16H,12-15,17H2,(H,23,26)

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Potential Energy
Epot(MMFF94)=141.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.575 g/mol  logS: -5.08932  SlogP: 3.4854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735454  Sterimol/B1: 3.55914  Sterimol/B2: 3.77873  Sterimol/B3: 4.38912
  Sterimol/B4: 8.20635  Sterimol/L: 18.9404 
 
 Surface and Volume Properties
  Accessible surface: 717.835  Positive charged surface: 417.586  Negative charged surface: 300.249  Volume: 408.875
  Hydrophobic surface: 625.657  Hydrophilic surface: 92.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01377953
ENAMINE-ZINC03333021