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NCID-ZINC01865935

 MMsINC code: MMs02375133
Type: Neutral
Formula: C24H20ClN3O3S
SMILES:   Clc1n(c2c(cccc2)c1\C=N\NS(=O)(=O)c1ccc(cc1)C)C(=O)c1ccccc1C
InChI:   InChI=1/C24H20ClN3O3S/c1-16-11-13-18(14-12-16)32(30,31)27-26-15-21-20-9-5-6-10-22(20)28(23(21)25)24(29)19-8-4-3-7-17(19)2/h3-15,27H,1-2H3/b26-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.961 g/mol  logS: -7.84515  SlogP: 4.91244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172392  Sterimol/B1: 2.41961  Sterimol/B2: 5.6102  Sterimol/B3: 6.59792
  Sterimol/B4: 7.05686  Sterimol/L: 16.0305 
 
 Surface and Volume Properties
  Accessible surface: 674.682  Positive charged surface: 341.589  Negative charged surface: 327.78  Volume: 414
  Hydrophobic surface: 543.532  Hydrophilic surface: 131.15
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.