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PUBCHEM-ZINC03676052

 MMsINC code: MMs03038515
Type: Neutral
Formula: C19H17ClN2O3S
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(cc(S(=O)(=O)N3CCCC3)cc2)c1C=O
InChI:   InChI=1/C19H17ClN2O3S/c20-14-5-3-13(4-6-14)19-17(12-23)16-11-15(7-8-18(16)21-19)26(24,25)22-9-1-2-10-22/h3-8,11-12,21H,1-2,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.875 g/mol  logS: -5.2763  SlogP: 4.0853  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.06536  Sterimol/B1: 3.82084  Sterimol/B2: 3.902  Sterimol/B3: 4.59823
  Sterimol/B4: 5.26168  Sterimol/L: 18.5895 
 
 Surface and Volume Properties
  Accessible surface: 608.324  Positive charged surface: 327.345  Negative charged surface: 275.643  Volume: 339.375
  Hydrophobic surface: 481.166  Hydrophilic surface: 127.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.