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IFLAB-ZINC05239810

 MMsINC code: MMs02080224
Type: Neutral
Formula: C22H27N3OS2
SMILES:   s1c2c(nc1N(C(=O)CCSc1ccccc1)CCN(CC)CC)cccc2
InChI:   InChI=1/C22H27N3OS2/c1-3-24(4-2)15-16-25(22-23-19-12-8-9-13-20(19)28-22)21(26)14-17-27-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.61 g/mol  logS: -6.0178  SlogP: 5.1535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392383  Sterimol/B1: 2.34793  Sterimol/B2: 3.9711  Sterimol/B3: 4.50412
  Sterimol/B4: 10.9275  Sterimol/L: 18.804 
 
 Surface and Volume Properties
  Accessible surface: 719.488  Positive charged surface: 444.037  Negative charged surface: 275.451  Volume: 408.375
  Hydrophobic surface: 606.552  Hydrophilic surface: 112.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02080225
IFLAB-ZINC05239810