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ENAMINE-ZINC03407162

 MMsINC code: MMs01423514
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H20N2O5S/c1-3-10-20-18(22)12-26-19(23)14-6-9-17(16(11-14)21(24)25)27-15-7-4-13(2)5-8-15/h4-9,11H,3,10,12H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=95.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -6.57757  SlogP: 3.73742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264438  Sterimol/B1: 3.64615  Sterimol/B2: 3.68722  Sterimol/B3: 3.89963
  Sterimol/B4: 9.61356  Sterimol/L: 19.0598 
 
 Surface and Volume Properties
  Accessible surface: 676.514  Positive charged surface: 386.164  Negative charged surface: 290.35  Volume: 352.75
  Hydrophobic surface: 468.996  Hydrophilic surface: 207.518
 
 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.