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PUBCHEM-ZINC01172262

 MMsINC code: MMs02782758
Type: Neutral
Formula: C23H20ClN3O3S2
SMILES:   Clc1ccccc1N(S(=O)(=O)C)CC(=O)Nc1ccc(cc1)-c1sc2cc(ccc2n1)C
InChI:   InChI=1/C23H20ClN3O3S2/c1-15-7-12-19-21(13-15)31-23(26-19)16-8-10-17(11-9-16)25-22(28)14-27(32(2,29)30)20-6-4-3-5-18(20)24/h3-13H,14H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=123.758 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: 0.0509677  Sterimol/B1: 3.43201  Sterimol/B2: 4.87582  Sterimol/B3: 4.94202
  Sterimol/B4: 5.12158  Sterimol/L: 21.3969 
 
 Surface and Volume Properties
  Accessible surface: 738.364  Positive charged surface: 371.898  Negative charged surface: 366.466  Volume: 420.25
  Hydrophobic surface: 624.566  Hydrophilic surface: 113.798
 
 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.