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ENAMINE-ZINC06851286

 MMsINC code: MMs01706263
Type: Neutral
Formula: C17H20N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)Cc1cc(OC)ccc1
InChI:   InChI=1/C17H20N2O4S/c1-23-15-4-2-3-14(11-15)12-17(20)19-10-9-13-5-7-16(8-6-13)24(18,21)22/h2-8,11H,9-10,12H2,1H3,(H,19,20)(H2,18,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -3.69884  SlogP: 1.24394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487766  Sterimol/B1: 2.32237  Sterimol/B2: 3.46747  Sterimol/B3: 4.26058
  Sterimol/B4: 6.42716  Sterimol/L: 20.301 
 
 Surface and Volume Properties
  Accessible surface: 623.403  Positive charged surface: 394.359  Negative charged surface: 229.044  Volume: 319.75
  Hydrophobic surface: 436.775  Hydrophilic surface: 186.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01706264
ENAMINE-ZINC06851286