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CHEMBRIDGE-ZINC04749175

 MMsINC code: MMs00783135
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1c(NC(=O)c2ccccc2[N+](=O)[O-])c(cc1CCC)C(OCC)=O
InChI:   InChI=1/C17H18N2O5S/c1-3-7-11-10-13(17(21)24-4-2)16(25-11)18-15(20)12-8-5-6-9-14(12)19(22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -5.84943  SlogP: 4.03777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682767  Sterimol/B1: 2.41088  Sterimol/B2: 3.18486  Sterimol/B3: 4.86729
  Sterimol/B4: 11.0748  Sterimol/L: 16.4544 
 
 Surface and Volume Properties
  Accessible surface: 622.643  Positive charged surface: 363.904  Negative charged surface: 258.738  Volume: 324.75
  Hydrophobic surface: 455.866  Hydrophilic surface: 166.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.