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NCID-ZINC01692841

 MMsINC code: MMs02324442
Type: Neutral
Formula: C11H12N2O4S
SMILES:   S=C(Oc1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChI:   InChI=1/C11H12N2O4S/c14-13(15)9-1-3-10(4-2-9)17-11(18)12-5-7-16-8-6-12/h1-4H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.293 g/mol  logS: -4.01988  SlogP: 1.5907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733773  Sterimol/B1: 2.84206  Sterimol/B2: 3.0049  Sterimol/B3: 4.11652
  Sterimol/B4: 4.51629  Sterimol/L: 14.5038 
 
 Surface and Volume Properties
  Accessible surface: 467.029  Positive charged surface: 273.307  Negative charged surface: 193.722  Volume: 228.5
  Hydrophobic surface: 321.757  Hydrophilic surface: 145.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.