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ASINEX-ZINC01231191

 MMsINC code: MMs00233370
Type: Neutral
Formula: C17H18N2O4S
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CN2CCCCC2)C1=O
InChI:   InChI=1/C17H18N2O4S/c20-16-15(9-12-4-5-13-14(8-12)23-11-22-13)24-17(21)19(16)10-18-6-2-1-3-7-18/h4-5,8-9H,1-3,6-7,10-11H2/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -3.29731  SlogP: 2.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881706  Sterimol/B1: 2.89193  Sterimol/B2: 4.69907  Sterimol/B3: 5.20109
  Sterimol/B4: 5.41284  Sterimol/L: 15.9367 
 
 Surface and Volume Properties
  Accessible surface: 569.475  Positive charged surface: 378.816  Negative charged surface: 190.66  Volume: 307.75
  Hydrophobic surface: 407.902  Hydrophilic surface: 161.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.