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PUBCHEM-ZINC05892900

 MMsINC code: MMs03432572
Type: Neutral
Formula: C18H17N3O2S
SMILES:   S1c2n(C=C1C)c(\C=C\1/c3cc(OC)ccc3N(C)C/1=O)c(n2)C
InChI:   InChI=1/C18H17N3O2S/c1-10-9-21-16(11(2)19-18(21)24-10)8-14-13-7-12(23-4)5-6-15(13)20(3)17(14)22/h5-9H,1-4H3/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -4.42336  SlogP: 3.64112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408993  Sterimol/B1: 2.3671  Sterimol/B2: 3.36347  Sterimol/B3: 7.09881
  Sterimol/B4: 8.04717  Sterimol/L: 12.0694 
 
 Surface and Volume Properties
  Accessible surface: 566.139  Positive charged surface: 366.374  Negative charged surface: 199.765  Volume: 316.875
  Hydrophobic surface: 488.013  Hydrophilic surface: 78.126
 
 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.