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ENAMINE-ZINC05938372

 MMsINC code: MMs01647417
Type: Neutral
Formula: C22H20N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)Cc1c2c3c(ccc2oc1)cccc3)C
InChI:   InChI=1/C22H20N2O4S/c1-14(15-6-9-18(10-7-15)29(23,26)27)24-21(25)12-17-13-28-20-11-8-16-4-2-3-5-19(16)22(17)20/h2-11,13-14H,12H2,1H3,(H,24,25)(H2,23,26,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -7.23741  SlogP: 3.74877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568854  Sterimol/B1: 2.72892  Sterimol/B2: 3.61611  Sterimol/B3: 4.75453
  Sterimol/B4: 7.20509  Sterimol/L: 18.8084 
 
 Surface and Volume Properties
  Accessible surface: 650.527  Positive charged surface: 339.918  Negative charged surface: 297.362  Volume: 367.875
  Hydrophobic surface: 458.681  Hydrophilic surface: 191.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01647418
ENAMINE-ZINC05938372