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IFLAB-ZINC04323109

 MMsINC code: MMs02041220
Type: Neutral
Formula: C18H23N3O4S2
SMILES:   s1cccc1C(=O)NCCS(=O)(=O)N1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C18H23N3O4S2/c1-25-16-6-4-15(5-7-16)20-9-11-21(12-10-20)27(23,24)14-8-19-18(22)17-3-2-13-26-17/h2-7,13H,8-12,14H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.531 g/mol  logS: -3.14269  SlogP: 1.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294646  Sterimol/B1: 3.2877  Sterimol/B2: 3.46849  Sterimol/B3: 4.52771
  Sterimol/B4: 4.81539  Sterimol/L: 23.7542 
 
 Surface and Volume Properties
  Accessible surface: 669.462  Positive charged surface: 411.739  Negative charged surface: 257.724  Volume: 366.25
  Hydrophobic surface: 548.894  Hydrophilic surface: 120.568
 
 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: no related molecules available.