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IFLAB-ZINC05250646

 MMsINC code: MMs02082293
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)c2cc(OC)ccc2)cc1
InChI:   InChI=1/C18H20N2O4S/c1-24-17-6-4-5-14(13-17)18(21)19-15-7-9-16(10-8-15)20-11-2-3-12-25(20,22)23/h4-10,13H,2-3,11-12H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -3.87119  SlogP: 2.8775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226502  Sterimol/B1: 2.75741  Sterimol/B2: 2.89474  Sterimol/B3: 4.09885
  Sterimol/B4: 5.53588  Sterimol/L: 19.3702 
 
 Surface and Volume Properties
  Accessible surface: 597.24  Positive charged surface: 376.142  Negative charged surface: 221.098  Volume: 325
  Hydrophobic surface: 492.952  Hydrophilic surface: 104.288
 
 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.