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ENAMINE-ZINC04601590

 MMsINC code: MMs01550370
Type: Neutral
Formula: C17H17N3O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)NCCOC)c2c(n1)cccc2
InChI:   InChI=1/C17H17N3O2S2/c1-22-9-8-18-15(21)11-24-17-12-5-2-3-6-13(12)19-16(20-17)14-7-4-10-23-14/h2-7,10H,8-9,11H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.474 g/mol  logS: -6.0905  SlogP: 3.213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014841  Sterimol/B1: 2.42978  Sterimol/B2: 3.56389  Sterimol/B3: 6.42291
  Sterimol/B4: 6.94507  Sterimol/L: 17.7875 
 
 Surface and Volume Properties
  Accessible surface: 633.272  Positive charged surface: 380.267  Negative charged surface: 247.308  Volume: 328.125
  Hydrophobic surface: 517.976  Hydrophilic surface: 115.296
 
 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.