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CHEMDIV-ZINC03625086

 MMsINC code: MMs00911727
Type: Neutral
Formula: C22H27N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccccc2)c(N2CCCCC2)cc1
InChI:   InChI=1/C22H27N3O4S/c26-22(23-18-7-3-1-4-8-18)20-17-19(30(27,28)25-13-15-29-16-14-25)9-10-21(20)24-11-5-2-6-12-24/h1,3-4,7-10,17H,2,5-6,11-16H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.541 g/mol  logS: -4.24147  SlogP: 2.9501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806014  Sterimol/B1: 2.64701  Sterimol/B2: 3.86639  Sterimol/B3: 4.33444
  Sterimol/B4: 11.2755  Sterimol/L: 15.3437 
 
 Surface and Volume Properties
  Accessible surface: 689.673  Positive charged surface: 479.331  Negative charged surface: 210.343  Volume: 399.25
  Hydrophobic surface: 591.556  Hydrophilic surface: 98.117
 
 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.