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IFLAB-ZINC01907763

 MMsINC code: MMs01987803
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(CCCCCC(O)=O)C1=S
InChI:   InChI=1/C16H16N2O5S2/c19-14(20)7-2-1-3-8-17-15(21)13(25-16(17)24)10-11-5-4-6-12(9-11)18(22)23/h4-6,9-10H,1-3,7-8H2,(H,19,20)/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -5.51125  SlogP: 3.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738716  Sterimol/B1: 2.51605  Sterimol/B2: 4.51276  Sterimol/B3: 5.73537
  Sterimol/B4: 7.7202  Sterimol/L: 17.199 
 
 Surface and Volume Properties
  Accessible surface: 616.464  Positive charged surface: 292.15  Negative charged surface: 324.314  Volume: 324.75
  Hydrophobic surface: 309.666  Hydrophilic surface: 306.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01987804
IFLAB-ZINC01907763