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CHEMSTAR-ZINC02740083

 MMsINC code: MMs01082005
Type: Neutral
Formula: C18H20N2O5S
SMILES:   s1c(C)c(CC)c(C(OC(C)C)=O)c1NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H20N2O5S/c1-5-12-11(4)26-17(15(12)18(22)25-10(2)3)19-16(21)13-8-6-7-9-14(13)20(23)24/h6-10H,5H2,1-4H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -6.13534  SlogP: 4.34459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785214  Sterimol/B1: 2.19075  Sterimol/B2: 4.79184  Sterimol/B3: 5.06
  Sterimol/B4: 7.89735  Sterimol/L: 15.3204 
 
 Surface and Volume Properties
  Accessible surface: 614.633  Positive charged surface: 330.025  Negative charged surface: 284.608  Volume: 343.5
  Hydrophobic surface: 440.675  Hydrophilic surface: 173.958
 
 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.