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ENAMINE-ZINC03407143

 MMsINC code: MMs01423496
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NC(CC)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H22N2O5S/c1-4-14(3)21-19(23)12-27-20(24)15-7-10-18(17(11-15)22(25)26)28-16-8-5-13(2)6-9-16/h5-11,14H,4,12H2,1-3H3,(H,21,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=99.1347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -6.90478  SlogP: 4.12592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490946  Sterimol/B1: 1.98967  Sterimol/B2: 5.19365  Sterimol/B3: 5.60208
  Sterimol/B4: 8.25764  Sterimol/L: 18.0884 
 
 Surface and Volume Properties
  Accessible surface: 697.961  Positive charged surface: 394.282  Negative charged surface: 303.679  Volume: 370.375
  Hydrophobic surface: 481.429  Hydrophilic surface: 216.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.