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ENAMINE-ZINC03407161

 MMsINC code: MMs01423513
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NC(CC)CC)=O)c1ccc(cc1)C
InChI:   InChI=1/C21H24N2O5S/c1-4-16(5-2)22-20(24)13-28-21(25)15-8-11-19(18(12-15)23(26)27)29-17-9-6-14(3)7-10-17/h6-12,16H,4-5,13H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -7.10655  SlogP: 4.51602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608872  Sterimol/B1: 2.02405  Sterimol/B2: 5.63299  Sterimol/B3: 6.60513
  Sterimol/B4: 7.89121  Sterimol/L: 17.9546 
 
 Surface and Volume Properties
  Accessible surface: 711.473  Positive charged surface: 410.225  Negative charged surface: 301.248  Volume: 386.875
  Hydrophobic surface: 505.082  Hydrophilic surface: 206.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.