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IFLAB-ZINC04569564

 MMsINC code: MMs02059855
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCCC1CNC(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C18H22N2O4S2/c1-2-24-16-9-7-14(8-10-16)18(21)19-13-15-5-3-11-20(15)26(22,23)17-6-4-12-25-17/h4,6-10,12,15H,2-3,5,11,13H2,1H3,(H,19,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.13389  SlogP: 2.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314126  Sterimol/B1: 3.23721  Sterimol/B2: 4.44808  Sterimol/B3: 5.18903
  Sterimol/B4: 6.19059  Sterimol/L: 18.7736 
 
 Surface and Volume Properties
  Accessible surface: 644.88  Positive charged surface: 378.765  Negative charged surface: 266.115  Volume: 357.75
  Hydrophobic surface: 522.971  Hydrophilic surface: 121.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.