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PUBCHEM-ZINC02993602

 MMsINC code: MMs02976752
Type: Neutral
Formula: C14H17N3O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C1NC(=O)NC(=C)C1C(OCCCC)=O
InChI:   InChI=1/C14H17N3O5S/c1-3-4-7-22-13(18)11-8(2)15-14(19)16-12(11)9-5-6-10(23-9)17(20)21/h5-6,11-12H,2-4,7H2,1H3,(H2,15,16,19)/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.372 g/mol  logS: -4.19986  SlogP: 2.5789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142127  Sterimol/B1: 2.8818  Sterimol/B2: 3.55547  Sterimol/B3: 4.70121
  Sterimol/B4: 7.74265  Sterimol/L: 13.6253 
 
 Surface and Volume Properties
  Accessible surface: 547.691  Positive charged surface: 295.467  Negative charged surface: 252.224  Volume: 292.875
  Hydrophobic surface: 299.245  Hydrophilic surface: 248.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.