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PUBCHEM-ZINC02163145

 MMsINC code: MMs02878095
Type: Neutral
Formula: C21H20ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N(Cc2cc(ccc2)C)CC(=O)N\N=C\c2sccc2)cc1
InChI:   InChI=1/C21H20ClN3O3S2/c1-16-4-2-5-17(12-16)14-25(30(27,28)20-9-7-18(22)8-10-20)15-21(26)24-23-13-19-6-3-11-29-19/h2-13H,14-15H2,1H3,(H,24,26)/b23-13+

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Potential Energy
Epot(MMFF94)=101.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.994 g/mol  logS: -6.26093  SlogP: 4.31752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700052  Sterimol/B1: 2.38689  Sterimol/B2: 2.44746  Sterimol/B3: 5.39079
  Sterimol/B4: 10.6801  Sterimol/L: 19.7098 
 
 Surface and Volume Properties
  Accessible surface: 722.014  Positive charged surface: 354.823  Negative charged surface: 367.191  Volume: 403.75
  Hydrophobic surface: 614.295  Hydrophilic surface: 107.719
 
 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.