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OAKWOOD-ZINC04299114

 MMsINC code: MMs02552680
Type: Neutral
Formula: C15H10N2O5S
SMILES:   S(=O)(=O)(n1cc(c2c1cccc2)C=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H10N2O5S/c18-10-11-9-16(15-7-2-1-6-14(11)15)23(21,22)13-5-3-4-12(8-13)17(19)20/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.32 g/mol  logS: -4.41208  SlogP: 2.599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152004  Sterimol/B1: 3.01194  Sterimol/B2: 3.01626  Sterimol/B3: 5.60264
  Sterimol/B4: 7.5702  Sterimol/L: 12.9905 
 
 Surface and Volume Properties
  Accessible surface: 502.619  Positive charged surface: 189.562  Negative charged surface: 307.214  Volume: 270.5
  Hydrophobic surface: 287.823  Hydrophilic surface: 214.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.