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IBS-ZINC06759220

 MMsINC code: MMs01969401
Type: Neutral
Formula: C15H18N2O3S
SMILES:   s1c(nc(C)c1C(=O)NCCOC)-c1ccc(OC)cc1
InChI:   InChI=1/C15H18N2O3S/c1-10-13(14(18)16-8-9-19-2)21-15(17-10)11-4-6-12(20-3)7-5-11/h4-7H,8-9H2,1-3H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -3.74563  SlogP: 2.50332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156371  Sterimol/B1: 2.18516  Sterimol/B2: 2.83578  Sterimol/B3: 3.04341
  Sterimol/B4: 9.18419  Sterimol/L: 17.2249 
 
 Surface and Volume Properties
  Accessible surface: 578.972  Positive charged surface: 417.728  Negative charged surface: 161.243  Volume: 290.625
  Hydrophobic surface: 512.163  Hydrophilic surface: 66.809
 
 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.