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PUBCHEM-ZINC04599052

 MMsINC code: MMs03139740
Type: Neutral
Formula: C9H10N2O4S
SMILES:   S(=O)(=O)(NCC=C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H10N2O4S/c1-2-7-10-16(14,15)9-5-3-8(4-6-9)11(12)13/h2-6,10H,1,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -2.50932  SlogP: 1.0591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14032  Sterimol/B1: 2.14212  Sterimol/B2: 2.64017  Sterimol/B3: 4.49783
  Sterimol/B4: 6.7172  Sterimol/L: 13.0798 
 
 Surface and Volume Properties
  Accessible surface: 428.602  Positive charged surface: 180.106  Negative charged surface: 248.496  Volume: 200
  Hydrophobic surface: 204.766  Hydrophilic surface: 223.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.