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IFLAB-ZINC04387572

 MMsINC code: MMs02050891
Type: Neutral
Formula: C12H15NO6S2
SMILES:   S(=O)(=O)(CC(OC(C)C)=O)c1ccc(SC)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H15NO6S2/c1-8(2)19-12(14)7-21(17,18)11-5-4-9(20-3)6-10(11)13(15)16/h4-6,8H,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.385 g/mol  logS: -4.39979  SlogP: 2.042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460462  Sterimol/B1: 2.14066  Sterimol/B2: 3.06842  Sterimol/B3: 4.47533
  Sterimol/B4: 6.94139  Sterimol/L: 17.3929 
 
 Surface and Volume Properties
  Accessible surface: 538.009  Positive charged surface: 261.539  Negative charged surface: 276.469  Volume: 272.375
  Hydrophobic surface: 318.544  Hydrophilic surface: 219.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.