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NCID-ZINC05064817

 MMsINC code: MMs02436310
Type: Neutral
Formula: C9H10N2O3S
SMILES:   S=C(Oc1ccccc1[N+](=O)[O-])N(C)C
InChI:   InChI=1/C9H10N2O3S/c1-10(2)9(15)14-8-6-4-3-5-7(8)11(12)13/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.256 g/mol  logS: -3.7284  SlogP: 1.8201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12498  Sterimol/B1: 3.04876  Sterimol/B2: 3.97418  Sterimol/B3: 4.66067
  Sterimol/B4: 5.09664  Sterimol/L: 12.1848 
 
 Surface and Volume Properties
  Accessible surface: 411.052  Positive charged surface: 238.383  Negative charged surface: 172.668  Volume: 198.875
  Hydrophobic surface: 300.783  Hydrophilic surface: 110.269
 
 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.