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IBS-ZINC06719912

 MMsINC code: MMs01967097
Type: Neutral
Formula: C20H18N2O3S
SMILES:   s1c2c(nc1-c1ccc(OC)cc1)CCN(C2)C(=O)\C=C\c1occc1
InChI:   InChI=1/C20H18N2O3S/c1-24-15-6-4-14(5-7-15)20-21-17-10-11-22(13-18(17)26-20)19(23)9-8-16-3-2-12-25-16/h2-9,12H,10-11,13H2,1H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -5.54569  SlogP: 4.27617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259593  Sterimol/B1: 2.49405  Sterimol/B2: 4.58326  Sterimol/B3: 4.64447
  Sterimol/B4: 5.97657  Sterimol/L: 21.1718 
 
 Surface and Volume Properties
  Accessible surface: 646.734  Positive charged surface: 387.398  Negative charged surface: 259.336  Volume: 341.375
  Hydrophobic surface: 577.479  Hydrophilic surface: 69.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.