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ENAMINE-ZINC01891305

 MMsINC code: MMs01245314
Type: Neutral
Formula: C16H14N2O5S2
SMILES:   S1\C(=C\C=C\c2ccccc2[N+](=O)[O-])\C(=O)N(CCCC(O)=O)C1=S
InChI:   InChI=1/C16H14N2O5S2/c19-14(20)9-4-10-17-15(21)13(25-16(17)24)8-3-6-11-5-1-2-7-12(11)18(22)23/h1-3,5-8H,4,9-10H2,(H,19,20)/b6-3+,13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.429 g/mol  logS: -5.61353  SlogP: 3.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045862  Sterimol/B1: 2.20128  Sterimol/B2: 2.51317  Sterimol/B3: 4.84273
  Sterimol/B4: 8.2889  Sterimol/L: 16.9883 
 
 Surface and Volume Properties
  Accessible surface: 609.798  Positive charged surface: 255.429  Negative charged surface: 354.369  Volume: 318.625
  Hydrophobic surface: 304.049  Hydrophilic surface: 305.749
 
 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


MMs01245315
ENAMINE-ZINC01891305