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ENAMINE-ZINC03431546

 MMsINC code: MMs01437958
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)NCCC)=O
InChI:   InChI=1/C21H24N2O5S/c1-3-11-22-20(24)14-28-21(25)17-8-6-9-18(13-17)29(26,27)23-15(2)12-16-7-4-5-10-19(16)23/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.71666  SlogP: 2.50947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475966  Sterimol/B1: 3.06658  Sterimol/B2: 5.40374  Sterimol/B3: 5.92367
  Sterimol/B4: 5.97591  Sterimol/L: 20.4402 
 
 Surface and Volume Properties
  Accessible surface: 688.487  Positive charged surface: 421.481  Negative charged surface: 267.006  Volume: 383.125
  Hydrophobic surface: 505.801  Hydrophilic surface: 182.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.