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IFLAB-ZINC02718647

 MMsINC code: MMs02001276
Type: Neutral
Formula: C24H28N2O2S
SMILES:   S(c1c(nn(C(C)(C)C)c1OC(=O)c1cc(C)c(cc1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O2S/c1-15-8-12-20(13-9-15)29-21-18(4)25-26(24(5,6)7)22(21)28-23(27)19-11-10-16(2)17(3)14-19/h8-14H,1-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.566 g/mol  logS: -7.70229  SlogP: 6.55368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165978  Sterimol/B1: 2.542  Sterimol/B2: 3.0509  Sterimol/B3: 6.33889
  Sterimol/B4: 10.5781  Sterimol/L: 16.1766 
 
 Surface and Volume Properties
  Accessible surface: 711.232  Positive charged surface: 416.999  Negative charged surface: 294.233  Volume: 414.75
  Hydrophobic surface: 640.552  Hydrophilic surface: 70.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.