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PUBCHEM-ZINC02979749

 MMsINC code: MMs02972671
Type: Neutral
Formula: C23H20ClN3O3S2
SMILES:   Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccc(cc2)-c2sc3cc(ccc3n2)C)ccc1
InChI:   InChI=1/C23H20ClN3O3S2/c1-15-6-11-20-21(12-15)31-23(26-20)16-7-9-18(10-8-16)25-22(28)14-27(32(2,29)30)19-5-3-4-17(24)13-19/h3-13H,14H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=119.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.016 g/mol  logS: -7.87385  SlogP: 5.32982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592408  Sterimol/B1: 4.30773  Sterimol/B2: 4.99612  Sterimol/B3: 5.15407
  Sterimol/B4: 6.6041  Sterimol/L: 20.6057 
 
 Surface and Volume Properties
  Accessible surface: 741.295  Positive charged surface: 354.514  Negative charged surface: 386.781  Volume: 421.875
  Hydrophobic surface: 622.395  Hydrophilic surface: 118.9
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.