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CHEMSTAR-ZINC04182123

 MMsINC code: MMs01110978
Type: Neutral
Formula: C23H19N3O6S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C/c1cc([N+]
(=O)[O-])c(O)cc1
InChI:   InChI=1/C23H19N3O6S/c1-3-32-22(29)19-13(2)24-23-25(20(19)15-7-5-4-6-8-15)21(28)18(33-23)12-14-9-10-17(27)16(11-14)26(30)31/h4-12,20,27H,3H2,1-2H3/b18-12+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=116.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.486 g/mol  logS: -6.74816  SlogP: 4.2602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128056  Sterimol/B1: 2.07194  Sterimol/B2: 2.79922  Sterimol/B3: 6.75129
  Sterimol/B4: 9.11797  Sterimol/L: 16.5176 
 
 Surface and Volume Properties
  Accessible surface: 685.207  Positive charged surface: 370.408  Negative charged surface: 314.799  Volume: 403.75
  Hydrophobic surface: 455.208  Hydrophilic surface: 229.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.