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ENAMINE-ZINC03502128

 MMsINC code: MMs01477284
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NC1CCCCC1)=O)c1ccccc1
InChI:   InChI=1/C21H22N2O5S/c24-20(22-16-7-3-1-4-8-16)14-28-21(25)15-11-12-19(18(13-15)23(26)27)29-17-9-5-2-6-10-17/h2,5-6,9-13,16H,1,3-4,7-8,14H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -7.04581  SlogP: 4.3517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036356  Sterimol/B1: 2.5549  Sterimol/B2: 3.58529  Sterimol/B3: 3.91867
  Sterimol/B4: 10.3561  Sterimol/L: 18.1965 
 
 Surface and Volume Properties
  Accessible surface: 695.136  Positive charged surface: 408.447  Negative charged surface: 286.689  Volume: 378.5
  Hydrophobic surface: 517.791  Hydrophilic surface: 177.345
 
 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.