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ENAMINE-ZINC03435180

 MMsINC code: MMs01440214
Type: Neutral
Formula: C22H25N3O5S3
SMILES:   s1c2cc(OCC)ccc2nc1SC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C
InChI:   InChI=1/C22H25N3O5S3/c1-3-30-17-6-9-19-20(14-17)32-22(24-19)31-15(2)21(26)23-16-4-7-18(8-5-16)33(27,28)25-10-12-29-13-11-25/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.656 g/mol  logS: -6.5994  SlogP: 3.8352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215386  Sterimol/B1: 3.26409  Sterimol/B2: 3.75318  Sterimol/B3: 4.47872
  Sterimol/B4: 5.95417  Sterimol/L: 25.2807 
 
 Surface and Volume Properties
  Accessible surface: 790.513  Positive charged surface: 481.765  Negative charged surface: 308.747  Volume: 442.125
  Hydrophobic surface: 590.444  Hydrophilic surface: 200.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.