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PUBCHEM-ZINC01783227

 MMsINC code: MMs02820742
Type: Neutral
Formula: C22H19BrN2O6S
SMILES:   Brc1cc(OC(C(=O)Nc2scc(-c3cc([N+](=O)[O-])ccc3)c2C(OCC)=O)C)c
cc1
InChI:   InChI=1/C22H19BrN2O6S/c1-3-30-22(27)19-18(14-6-4-8-16(10-14)25(28)29)12-32-21(19)24-20(26)13(2)31-17-9-5-7-15(23)11-17/h4-13H,3H2,1-2H3,(H,24,26)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=127.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.372 g/mol  logS: -8.73985  SlogP: 5.6685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504081  Sterimol/B1: 2.51639  Sterimol/B2: 2.88232  Sterimol/B3: 5.37293
  Sterimol/B4: 9.11542  Sterimol/L: 21.9583 
 
 Surface and Volume Properties
  Accessible surface: 762.277  Positive charged surface: 329.791  Negative charged surface: 432.486  Volume: 418.25
  Hydrophobic surface: 575.882  Hydrophilic surface: 186.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.