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NANOSIN-ZINC04006241

 MMsINC code: MMs02204100
Type: Neutral
Formula: C11H16N2O4S
SMILES:   S(=O)(=O)(NCC(=O)NO)c1c(cc(cc1C)C)C
InChI:   InChI=1/C11H16N2O4S/c1-7-4-8(2)11(9(3)5-7)18(16,17)12-6-10(14)13-15/h4-5,12,15H,6H2,1-3H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -2.09967  SlogP: 0.39556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18278  Sterimol/B1: 2.45922  Sterimol/B2: 2.80231  Sterimol/B3: 5.61004
  Sterimol/B4: 6.1472  Sterimol/L: 13.9199 
 
 Surface and Volume Properties
  Accessible surface: 470.8  Positive charged surface: 268.539  Negative charged surface: 202.261  Volume: 238.375
  Hydrophobic surface: 273.072  Hydrophilic surface: 197.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.