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ENAMINE-ZINC03413440

 MMsINC code: MMs01427351
Type: Neutral
Formula: C22H18ClN3O4S
SMILES:   Clc1cc(ccc1)C(=O)NNC(=O)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1
InChI:   InChI=1/C22H18ClN3O4S/c23-18-8-3-6-16(13-18)21(27)24-25-22(28)17-7-4-9-19(14-17)31(29,30)26-12-11-15-5-1-2-10-20(15)26/h1-10,13-14H,11-12H2,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.922 g/mol  logS: -6.23898  SlogP: 3.16617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044256  Sterimol/B1: 2.52058  Sterimol/B2: 3.36763  Sterimol/B3: 4.99629
  Sterimol/B4: 9.63677  Sterimol/L: 19.2518 
 
 Surface and Volume Properties
  Accessible surface: 703.876  Positive charged surface: 326.833  Negative charged surface: 377.043  Volume: 392.875
  Hydrophobic surface: 553.717  Hydrophilic surface: 150.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.