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PUBCHEM-ZINC05886593

 MMsINC code: MMs03429265
Type: Neutral
Formula: C17H22N2OS
SMILES:   S(C=1C(CC)=C(NC(=O)C=1N(C)C)C)c1cc(ccc1)C
InChI:   InChI=1/C17H22N2OS/c1-6-14-12(3)18-17(20)15(19(4)5)16(14)21-13-9-7-8-11(2)10-13/h7-10H,6H2,1-5H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -4.84732  SlogP: 3.67412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234598  Sterimol/B1: 2.11098  Sterimol/B2: 2.54424  Sterimol/B3: 6.46304
  Sterimol/B4: 8.41651  Sterimol/L: 13.2645 
 
 Surface and Volume Properties
  Accessible surface: 543.44  Positive charged surface: 375.637  Negative charged surface: 167.803  Volume: 306
  Hydrophobic surface: 450.337  Hydrophilic surface: 93.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.