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IBS-ZINC05204690

 MMsINC code: MMs01929357
Type: Neutral
Formula: C18H17N3O3S
SMILES:   S(CC(OCc1ccc(OC)cc1)=O)c1ncn(n1)-c1ccccc1
InChI:   InChI=1/C18H17N3O3S/c1-23-16-9-7-14(8-10-16)11-24-17(22)12-25-18-19-13-21(20-18)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -5.55084  SlogP: 3.3778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0201572  Sterimol/B1: 2.18884  Sterimol/B2: 2.98013  Sterimol/B3: 4.51726
  Sterimol/B4: 6.37902  Sterimol/L: 22.73 
 
 Surface and Volume Properties
  Accessible surface: 654.205  Positive charged surface: 390.096  Negative charged surface: 264.108  Volume: 329.125
  Hydrophobic surface: 524.442  Hydrophilic surface: 129.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.