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PUBCHEM-ZINC06363373

MMsINC code: MMs03687587

Type: Neutral
Formula: C13H17N3O6S
SMILES:   S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C13H17N3O6S/c1-9(17)14-12(7-8-23(2,21)22)13(18)15-10-3-5-11(6-4-10)16(19)20/h3-6,12H,7-8H2,1-2H3,(H,14,17)(H,15,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.36 g/mol  logS: -2.87007  SlogP: 0.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432009  Sterimol/B1: 2.20439  Sterimol/B2: 3.44423  Sterimol/B3: 3.71642
  Sterimol/B4: 8.6603  Sterimol/L: 17.1758 
 
 Surface and Volume Properties
  Accessible surface: 570.494  Positive charged surface: 285.991  Negative charged surface: 284.504  Volume: 287.875
  Hydrophobic surface: 356.544  Hydrophilic surface: 213.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.