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CHEMBRIDGE-ZINC00669441

 MMsINC code: MMs00638859
Type: Neutral
Formula: C19H20N2O5S
SMILES:   s1c(C)c(CC)c(C(OCC)=O)c1NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H20N2O5S/c1-4-15-12(3)27-18(17(15)19(23)26-5-2)20-16(22)10-9-13-7-6-8-14(11-13)21(24)25/h6-11H,4-5H2,1-3H3,(H,20,22)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -6.31395  SlogP: 4.35569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311237  Sterimol/B1: 2.17275  Sterimol/B2: 4.77011  Sterimol/B3: 4.97298
  Sterimol/B4: 7.88105  Sterimol/L: 19.4205 
 
 Surface and Volume Properties
  Accessible surface: 673.138  Positive charged surface: 349.589  Negative charged surface: 323.548  Volume: 356.375
  Hydrophobic surface: 480.123  Hydrophilic surface: 193.015
 
 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.