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PUBCHEM-ZINC06211645

 MMsINC code: MMs03616493
Type: Neutral
Formula: C14H21N3S
SMILES:   S(\C(=N/NC(C(C)(C)C)=C)\N)Cc1ccccc1
InChI:   InChI=1/C14H21N3S/c1-11(14(2,3)4)16-17-13(15)18-10-12-8-6-5-7-9-12/h5-9,16H,1,10H2,2-4H3,(H2,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.409 g/mol  logS: -3.65135  SlogP: 3.5653  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759772  Sterimol/B1: 3.47057  Sterimol/B2: 3.53426  Sterimol/B3: 3.76826
  Sterimol/B4: 6.03605  Sterimol/L: 15.2115 
 
 Surface and Volume Properties
  Accessible surface: 533.792  Positive charged surface: 325.162  Negative charged surface: 208.63  Volume: 274.875
  Hydrophobic surface: 351.891  Hydrophilic surface: 181.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.