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ENAMINE-ZINC01332960

 MMsINC code: MMs01239732
Type: Neutral
Formula: C22H27N3O5S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(cc2)C)
CC1
InChI:   InChI=1/C22H27N3O5S2/c1-18-4-8-20(9-5-18)32(29,30)25-16-14-23(15-17-25)22(26)19-6-10-21(11-7-19)31(27,28)24-12-2-3-13-24/h4-11H,2-3,12-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.606 g/mol  logS: -4.22162  SlogP: 1.92622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522516  Sterimol/B1: 2.50475  Sterimol/B2: 3.28027  Sterimol/B3: 5.49464
  Sterimol/B4: 7.31253  Sterimol/L: 21.7297 
 
 Surface and Volume Properties
  Accessible surface: 730.146  Positive charged surface: 448.436  Negative charged surface: 281.709  Volume: 424.375
  Hydrophobic surface: 584.388  Hydrophilic surface: 145.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.