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ENAMINE-ZINC01332959

 MMsINC code: MMs01239731
Type: Neutral
Formula: C22H29N3O5S2
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1ccc(cc
1)C
InChI:   InChI=1/C22H29N3O5S2/c1-4-24(5-2)31(27,28)21-12-8-19(9-13-21)22(26)23-14-16-25(17-15-23)32(29,30)20-10-6-18(3)7-11-20/h6-13H,4-5,14-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.622 g/mol  logS: -4.32366  SlogP: 2.17222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567677  Sterimol/B1: 3.39459  Sterimol/B2: 3.74394  Sterimol/B3: 5.06753
  Sterimol/B4: 6.89694  Sterimol/L: 20.9193 
 
 Surface and Volume Properties
  Accessible surface: 739.867  Positive charged surface: 445.018  Negative charged surface: 294.849  Volume: 433
  Hydrophobic surface: 558.141  Hydrophilic surface: 181.726
 
 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.