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ENAMINE-ZINC03267940

MMsINC code: MMs01340619

Type: Neutral
Formula: C17H14N2O3S
SMILES:   S(C(C[N+](=O)[O-])c1ccc(O)cc1)c1c2ncccc2ccc1
InChI:   InChI=1/C17H14N2O3S/c20-14-8-6-12(7-9-14)16(11-19(21)22)23-15-5-1-3-13-4-2-10-18-17(13)15/h1-10,16,20H,11H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -5.16148  SlogP: 4.146  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224687  Sterimol/B1: 2.33723  Sterimol/B2: 4.44529  Sterimol/B3: 6.27053
  Sterimol/B4: 7.66323  Sterimol/L: 12.8579 
 
 Surface and Volume Properties
  Accessible surface: 537.096  Positive charged surface: 282.86  Negative charged surface: 248.782  Volume: 293.625
  Hydrophobic surface: 369.605  Hydrophilic surface: 167.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.