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PUBCHEM-ZINC05477141

 MMsINC code: MMs03280619
Type: Neutral
Formula: C19H22N2O5S
SMILES:   s1c(C)c(CC)c(C(OC(C)C)=O)c1NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H22N2O5S/c1-5-15-12(4)27-18(17(15)19(23)26-11(2)3)20-16(22)10-13-6-8-14(9-7-13)21(24)25/h6-9,11H,5,10H2,1-4H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=98.7824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -6.19681  SlogP: 4.27346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596725  Sterimol/B1: 2.69265  Sterimol/B2: 3.8684  Sterimol/B3: 4.72146
  Sterimol/B4: 8.75811  Sterimol/L: 17.6695 
 
 Surface and Volume Properties
  Accessible surface: 661.381  Positive charged surface: 366.949  Negative charged surface: 294.432  Volume: 358.875
  Hydrophobic surface: 468.788  Hydrophilic surface: 192.593
 
 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.