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ENAMINE-ZINC03197947

 MMsINC code: MMs01303377
Type: Neutral
Formula: C22H22N2O5S2
SMILES:   s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C22H22N2O5S2/c1-4-29-22(26)19-18(15-8-6-5-7-9-15)14-30-21(19)23-20(25)16-10-12-17(13-11-16)31(27,28)24(2)3/h5-14H,4H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.559 g/mol  logS: -6.36876  SlogP: 4.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424461  Sterimol/B1: 2.50403  Sterimol/B2: 2.61562  Sterimol/B3: 4.8072
  Sterimol/B4: 9.24979  Sterimol/L: 20.1283 
 
 Surface and Volume Properties
  Accessible surface: 729.125  Positive charged surface: 421.988  Negative charged surface: 307.137  Volume: 411
  Hydrophobic surface: 591.403  Hydrophilic surface: 137.722
 
 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.