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IBS-ZINC02375096

 MMsINC code: MMs01846880
Type: Neutral
Formula: C22H16ClN2O4S+
SMILES:   Clc1ccc(S(=O)(=O)NC2=C([n+]3cc(ccc3)C)C(=O)c3c(cccc3)C2=O)cc
1
InChI:   InChI=1/C22H15ClN2O4S/c1-14-5-4-12-25(13-14)20-19(21(26)17-6-2-3-7-18(17)22(20)27)24-30(28,29)16-10-8-15(23)9-11-16/h2-13H,1H3/p+1

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Potential Energy
Epot(MMFF94)=156.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.899 g/mol  logS: -5.71336  SlogP: 3.16222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123222  Sterimol/B1: 3.66751  Sterimol/B2: 4.93307  Sterimol/B3: 5.14025
  Sterimol/B4: 7.31301  Sterimol/L: 16.0543 
 
 Surface and Volume Properties
  Accessible surface: 638.925  Positive charged surface: 311.142  Negative charged surface: 327.783  Volume: 373.375
  Hydrophobic surface: 516.726  Hydrophilic surface: 122.199
 
 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.