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IFLAB-ZINC04519565

 MMsINC code: MMs02058685
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C(=O)NC(C)C
InChI:   InChI=1/C18H22N2O4S2/c1-12(2)20-18(22)17(21)19-11-16(15-5-4-10-25-15)26(23,24)14-8-6-13(3)7-9-14/h4-10,12,16H,11H2,1-3H3,(H,19,21)(H,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.57362  SlogP: 2.30782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473566  Sterimol/B1: 2.40278  Sterimol/B2: 3.51462  Sterimol/B3: 4.2739
  Sterimol/B4: 8.67005  Sterimol/L: 18.5531 
 
 Surface and Volume Properties
  Accessible surface: 649.046  Positive charged surface: 371.674  Negative charged surface: 277.372  Volume: 355.75
  Hydrophobic surface: 478.546  Hydrophilic surface: 170.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.