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PUBCHEM-ZINC06520166

 MMsINC code: MMs03778681
Type: Neutral
Formula: C14H15N3O6S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H15N3O6S/c1-9-12(19)15-14(20)16(8-23-6-5-18)13(9)24-11-4-2-3-10(7-11)17(21)22/h2-4,7,18H,5-6,8H2,1H3,(H,15,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.355 g/mol  logS: -3.93034  SlogP: 1.4366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211524  Sterimol/B1: 2.30991  Sterimol/B2: 3.11224  Sterimol/B3: 6.46342
  Sterimol/B4: 8.14013  Sterimol/L: 14.7007 
 
 Surface and Volume Properties
  Accessible surface: 543.887  Positive charged surface: 292.963  Negative charged surface: 250.924  Volume: 290.5
  Hydrophobic surface: 275.231  Hydrophilic surface: 268.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.