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PUBCHEM-ZINC02760686

 MMsINC code: MMs02918460
Type: Neutral
Formula: C12H16N2O5S
SMILES:   S(CC(O)CO)c1cc(NC(=O)CC)cc([N+](=O)[O-])c1
InChI:   InChI=1/C12H16N2O5S/c1-2-12(17)13-8-3-9(14(18)19)5-11(4-8)20-7-10(16)6-15/h3-5,10,15-16H,2,6-7H2,1H3,(H,13,17)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -3.20265  SlogP: 1.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02547  Sterimol/B1: 2.24441  Sterimol/B2: 2.69967  Sterimol/B3: 3.13403
  Sterimol/B4: 8.6994  Sterimol/L: 16.9602 
 
 Surface and Volume Properties
  Accessible surface: 538.989  Positive charged surface: 313.754  Negative charged surface: 225.235  Volume: 262.125
  Hydrophobic surface: 265.602  Hydrophilic surface: 273.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.