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PUBCHEM-ZINC01163769

 MMsINC code: MMs02781425
Type: Neutral
Formula: C22H20N2O7S
SMILES:   S1\C(=C\c2ccccc2OCc2cc([N+](=O)[O-])ccc2)\C(=O)N(C(C(OCC)=O)
C)C1=O
InChI:   InChI=1/C22H20N2O7S/c1-3-30-21(26)14(2)23-20(25)19(32-22(23)27)12-16-8-4-5-10-18(16)31-13-15-7-6-9-17(11-15)24(28)29/h4-12,14H,3,13H2,1-2H3/b19-12-/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=120.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.475 g/mol  logS: -6.65577  SlogP: 4.4281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626701  Sterimol/B1: 3.1478  Sterimol/B2: 4.83025  Sterimol/B3: 5.82718
  Sterimol/B4: 8.40386  Sterimol/L: 19.4612 
 
 Surface and Volume Properties
  Accessible surface: 740.726  Positive charged surface: 381.696  Negative charged surface: 359.03  Volume: 398.625
  Hydrophobic surface: 488.242  Hydrophilic surface: 252.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.