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PUBCHEM-ZINC05909684

 MMsINC code: MMs03440572
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)=111.237 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: 0.0699368  Sterimol/B1: 2.95191  Sterimol/B2: 2.95504  Sterimol/B3: 4.94705
  Sterimol/B4: 8.36139  Sterimol/L: 15.552 
 
 Surface and Volume Properties
  Accessible surface: 649.728  Positive charged surface: 361.015  Negative charged surface: 288.714  Volume: 351.5
  Hydrophobic surface: 482.481  Hydrophilic surface: 167.247
 
 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.