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ENAMINE-ZINC06282292

 MMsINC code: MMs01660536
Type: Neutral
Formula: C20H16N2O5S
SMILES:   s1cccc1C(OC(C(=O)Nc1ccc(cc1[N+](=O)[O-])C)c1ccccc1)=O
InChI:   InChI=1/C20H16N2O5S/c1-13-9-10-15(16(12-13)22(25)26)21-19(23)18(14-6-3-2-4-7-14)27-20(24)17-8-5-11-28-17/h2-12,18H,1H3,(H,21,23)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=112.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.423 g/mol  logS: -6.60176  SlogP: 4.59702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123724  Sterimol/B1: 3.69778  Sterimol/B2: 3.79679  Sterimol/B3: 5.75399
  Sterimol/B4: 8.35666  Sterimol/L: 17.5407 
 
 Surface and Volume Properties
  Accessible surface: 643.779  Positive charged surface: 294.09  Negative charged surface: 349.689  Volume: 349.125
  Hydrophobic surface: 521.702  Hydrophilic surface: 122.077
 
 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.