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CHEMBLOCK-ZINC04043679

MMsINC code: MMs00541865

Type: Neutral
Formula: C17H19N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C
InChI:   InChI=1/C17H19N3O4S/c1-14-2-8-17(9-3-14)25(23,24)19-12-10-18(11-13-19)15-4-6-16(7-5-15)20(21)22/h2-9H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=141.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -4.43318  SlogP: 2.41412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15401  Sterimol/B1: 2.05868  Sterimol/B2: 3.47345  Sterimol/B3: 4.08806
  Sterimol/B4: 8.2595  Sterimol/L: 15.5039 
 
 Surface and Volume Properties
  Accessible surface: 576.487  Positive charged surface: 303.927  Negative charged surface: 272.56  Volume: 317.75
  Hydrophobic surface: 425.834  Hydrophilic surface: 150.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.