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IBS-ZINC02309158

 MMsINC code: MMs01829039
Type: Neutral
Formula: C23H18ClN2O4S+
SMILES:   Clc1ccc(S(=O)(=O)NC2=C([n+]3cc(C)c(cc3)C)C(=O)c3c(cccc3)C2=O
)cc1
InChI:   InChI=1/C23H17ClN2O4S/c1-14-11-12-26(13-15(14)2)21-20(22(27)18-5-3-4-6-19(18)23(21)28)25-31(29,30)17-9-7-16(24)8-10-17/h3-13H,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=163.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.926 g/mol  logS: -6.18728  SlogP: 3.47064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154553  Sterimol/B1: 4.20585  Sterimol/B2: 4.75997  Sterimol/B3: 5.20155
  Sterimol/B4: 7.68042  Sterimol/L: 15.4703 
 
 Surface and Volume Properties
  Accessible surface: 664.694  Positive charged surface: 329.527  Negative charged surface: 335.168  Volume: 391.125
  Hydrophobic surface: 545.977  Hydrophilic surface: 118.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.