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IFLAB-ZINC05145379

 MMsINC code: MMs02071555
Type: Neutral
Formula: C19H19N3O6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC)c1NC(=O)\C=C\c1cc([N+](=O)[O-])cc
c1
InChI:   InChI=1/C19H19N3O6S/c1-4-28-19(25)16-11(2)15(17(24)20-3)18(29-16)21-14(23)9-8-12-6-5-7-13(10-12)22(26)27/h5-10H,4H2,1-3H3,(H,20,24)(H,21,23)/b9-8+

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Potential Energy
Epot(MMFF94)=96.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.442 g/mol  logS: -5.78439  SlogP: 3.15292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127598  Sterimol/B1: 2.02349  Sterimol/B2: 2.81918  Sterimol/B3: 3.4869
  Sterimol/B4: 11.7839  Sterimol/L: 19.1269 
 
 Surface and Volume Properties
  Accessible surface: 706.497  Positive charged surface: 387.89  Negative charged surface: 318.606  Volume: 365.875
  Hydrophobic surface: 486.387  Hydrophilic surface: 220.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.