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PUBCHEM-ZINC03012736

 MMsINC code: MMs02979622
Type: Neutral
Formula: C19H16ClNO4S2
SMILES:   Clc1ccc(S(=O)(=O)c2cc(S(=O)(=O)Nc3cc(ccc3)C)ccc2)cc1
InChI:   InChI=1/C19H16ClNO4S2/c1-14-4-2-5-16(12-14)21-27(24,25)19-7-3-6-18(13-19)26(22,23)17-10-8-15(20)9-11-17/h2-13,21H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.925 g/mol  logS: -6.21948  SlogP: 4.28202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18222  Sterimol/B1: 2.6962  Sterimol/B2: 3.54411  Sterimol/B3: 6.58472
  Sterimol/B4: 6.64498  Sterimol/L: 17.1225 
 
 Surface and Volume Properties
  Accessible surface: 622.914  Positive charged surface: 269.312  Negative charged surface: 353.602  Volume: 354
  Hydrophobic surface: 494.038  Hydrophilic surface: 128.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.