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PUBCHEM-ZINC06484121

 MMsINC code: MMs03760361
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(C)C1=N\C(=C\c2ccc(OC)cc2)\C(=O)N1CN1CCCCC1
InChI:   InChI=1/C18H23N3O2S/c1-23-15-8-6-14(7-9-15)12-16-17(22)21(18(19-16)24-2)13-20-10-4-3-5-11-20/h6-9,12H,3-5,10-11,13H2,1-2H3/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.08307  SlogP: 3.0407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905407  Sterimol/B1: 2.90072  Sterimol/B2: 3.34282  Sterimol/B3: 4.68565
  Sterimol/B4: 8.68436  Sterimol/L: 15.6798 
 
 Surface and Volume Properties
  Accessible surface: 615.444  Positive charged surface: 442.661  Negative charged surface: 172.783  Volume: 332
  Hydrophobic surface: 538.29  Hydrophilic surface: 77.154
 
 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.