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ENAMINE-ZINC01891305

 MMsINC code: MMs01245315
Type: Ionized
Formula: C16H13N2O5S2-
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)/p-1/b6-3+,13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.421 g/mol  logS: -5.87398  SlogP: 1.8823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623873  Sterimol/B1: 2.24683  Sterimol/B2: 2.8696  Sterimol/B3: 5.61955
  Sterimol/B4: 7.64306  Sterimol/L: 16.9674 
 
 Surface and Volume Properties
  Accessible surface: 606.841  Positive charged surface: 240.254  Negative charged surface: 366.587  Volume: 320.375
  Hydrophobic surface: 297.386  Hydrophilic surface: 309.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01245314
ENAMINE-ZINC01891305