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PUBCHEM-ZINC02559199

 MMsINC code: MMs02900949
Type: Neutral
Formula: C14H18N2OS
SMILES:   S(C=1CC(CC(=O)C=1)(C)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H18N2OS/c1-9-5-10(2)16-13(15-9)18-12-6-11(17)7-14(3,4)8-12/h5-6H,7-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.377 g/mol  logS: -4.58527  SlogP: 3.45854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132997  Sterimol/B1: 1.969  Sterimol/B2: 4.18343  Sterimol/B3: 4.61168
  Sterimol/B4: 6.98121  Sterimol/L: 13.5499 
 
 Surface and Volume Properties
  Accessible surface: 494.071  Positive charged surface: 293.772  Negative charged surface: 200.299  Volume: 257.625
  Hydrophobic surface: 354.463  Hydrophilic surface: 139.608
 
 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.