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PUBCHEM-ZINC05344498

 MMsINC code: MMs03245252
Type: Neutral
Formula: C10H11NO4S
SMILES:   S1(=O)(=O)CC(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H11NO4S/c12-11(13)10-3-1-8(2-4-10)9-5-6-16(14,15)7-9/h1-4,9H,5-7H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -2.54648  SlogP: 1.4969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112437  Sterimol/B1: 2.49467  Sterimol/B2: 3.59699  Sterimol/B3: 3.62681
  Sterimol/B4: 5.08149  Sterimol/L: 13.1334 
 
 Surface and Volume Properties
  Accessible surface: 414.196  Positive charged surface: 181.644  Negative charged surface: 232.552  Volume: 198.75
  Hydrophobic surface: 253.899  Hydrophilic surface: 160.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.