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ASINEX-ZINC00815463

 MMsINC code: MMs00178416
Type: Neutral
Formula: C21H25N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChI:   InChI=1/C21H25N3O5S/c1-15(2)20(25)22-17-5-3-16(4-6-17)21(26)23-18-7-9-19(10-8-18)30(27,28)24-11-13-29-14-12-24/h3-10,15H,11-14H2,1-2H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.513 g/mol  logS: -4.1729  SlogP: 2.5543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330531  Sterimol/B1: 2.51803  Sterimol/B2: 3.81849  Sterimol/B3: 4.50659
  Sterimol/B4: 6.44354  Sterimol/L: 22.0148 
 
 Surface and Volume Properties
  Accessible surface: 707.376  Positive charged surface: 451.832  Negative charged surface: 255.544  Volume: 394.5
  Hydrophobic surface: 531.167  Hydrophilic surface: 176.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.