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SPECS-ZINC04567151

 MMsINC code: MMs03939067
Type: Neutral
Formula: C16H21NS
SMILES:   S(C)C=1C\C(=N/C(C)(C)C)\C=1c1ccc(cc1)C
InChI:   InChI=1/C16H21NS/c1-11-6-8-12(9-7-11)15-13(10-14(15)18-5)17-16(2,3)4/h6-9H,10H2,1-5H3/b17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.417 g/mol  logS: -4.84371  SlogP: 4.71232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982864  Sterimol/B1: 2.4238  Sterimol/B2: 3.57083  Sterimol/B3: 3.65664
  Sterimol/B4: 7.75974  Sterimol/L: 13.8436 
 
 Surface and Volume Properties
  Accessible surface: 520.099  Positive charged surface: 290.412  Negative charged surface: 206.038  Volume: 277
  Hydrophobic surface: 412.163  Hydrophilic surface: 107.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.