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CHEMBLOCK-ZINC04369168

 MMsINC code: MMs00549564
Type: Neutral
Formula: C10H12N2O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H12N2O4S/c13-12(14)9-4-3-5-10(8-9)17(15,16)11-6-1-2-7-11/h3-5,8H,1-2,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -2.64105  SlogP: 1.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157873  Sterimol/B1: 2.41038  Sterimol/B2: 2.82081  Sterimol/B3: 4.99524
  Sterimol/B4: 6.3913  Sterimol/L: 12.5758 
 
 Surface and Volume Properties
  Accessible surface: 434.038  Positive charged surface: 222.937  Negative charged surface: 211.102  Volume: 215.25
  Hydrophobic surface: 293.178  Hydrophilic surface: 140.86
 
 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.