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ASINEX-ZINC04550571

 MMsINC code: MMs00351488
Type: Neutral
Formula: C21H24N2O5S
SMILES:   s1c2c(CCCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)CCC(O)=O
InChI:   InChI=1/C21H24N2O5S/c1-28-14-9-7-13(8-10-14)22-20(27)19-15-5-3-2-4-6-16(15)29-21(19)23-17(24)11-12-18(25)26/h7-10H,2-6,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.93606  SlogP: 4.08114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643859  Sterimol/B1: 2.56458  Sterimol/B2: 2.70837  Sterimol/B3: 4.43357
  Sterimol/B4: 12.8223  Sterimol/L: 16.793 
 
 Surface and Volume Properties
  Accessible surface: 687.932  Positive charged surface: 464.693  Negative charged surface: 223.239  Volume: 378.5
  Hydrophobic surface: 514.881  Hydrophilic surface: 173.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00351489
ASINEX-ZINC04550571