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IBS-ZINC04718584

MMsINC code: MMs01889342

Type: Neutral
Formula: C17H17N3O2S
SMILES:   S1\C(\NC(=O)C1Cc1ccc(OCC)cc1)=N/c1ncccc1
InChI:   InChI=1/C17H17N3O2S/c1-2-22-13-8-6-12(7-9-13)11-14-16(21)20-17(23-14)19-15-5-3-4-10-18-15/h3-10,14H,2,11H2,1H3,(H,18,19,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.52581  SlogP: 2.94207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171252  Sterimol/B1: 2.67534  Sterimol/B2: 3.00768  Sterimol/B3: 3.30977
  Sterimol/B4: 6.56274  Sterimol/L: 19.3475 
 
 Surface and Volume Properties
  Accessible surface: 588.59  Positive charged surface: 357.264  Negative charged surface: 231.326  Volume: 305.25
  Hydrophobic surface: 438.492  Hydrophilic surface: 150.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.