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KEYORGANICS-ZINC03028558

 MMsINC code: MMs02111333
Type: Neutral
Formula: C15H14N2O3S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])\C=N\OC)c1ccc(cc1)C
InChI:   InChI=1/C15H14N2O3S/c1-11-3-6-13(7-4-11)21-15-8-5-12(10-16-20-2)9-14(15)17(18)19/h3-10H,1-2H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.354 g/mol  logS: -5.72795  SlogP: 4.03472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571891  Sterimol/B1: 2.8609  Sterimol/B2: 3.55566  Sterimol/B3: 3.76445
  Sterimol/B4: 8.93273  Sterimol/L: 15.5942 
 
 Surface and Volume Properties
  Accessible surface: 544.307  Positive charged surface: 319.76  Negative charged surface: 224.547  Volume: 275.875
  Hydrophobic surface: 413.266  Hydrophilic surface: 131.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.