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PUBCHEM-ZINC03676188

 MMsINC code: MMs03038608
Type: Neutral
Formula: C21H21ClN2O3S
SMILES:   Clc1ccccc1-c1[nH]c2c(cc(S(=O)(=O)N3CCCCCC3)cc2)c1C=O
InChI:   InChI=1/C21H21ClN2O3S/c22-19-8-4-3-7-16(19)21-18(14-25)17-13-15(9-10-20(17)23-21)28(26,27)24-11-5-1-2-6-12-24/h3-4,7-10,13-14,23H,1-2,5-6,11-12H2

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Potential Energy
Epot(MMFF94)=78.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.929 g/mol  logS: -5.67984  SlogP: 4.8655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0587913  Sterimol/B1: 2.46221  Sterimol/B2: 4.38532  Sterimol/B3: 5.02257
  Sterimol/B4: 6.13244  Sterimol/L: 18.6755 
 
 Surface and Volume Properties
  Accessible surface: 634.116  Positive charged surface: 356.999  Negative charged surface: 271.313  Volume: 368.375
  Hydrophobic surface: 526.153  Hydrophilic surface: 107.963
 
 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.