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ENAMINE-ZINC05495218

 MMsINC code: MMs01617123
Type: Neutral
Formula: C11H15N3S
SMILES:   S(\C(=N\N=C(C)C)\N)Cc1ccccc1
InChI:   InChI=1/C11H15N3S/c1-9(2)13-14-11(12)15-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H2,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.328 g/mol  logS: -3.33237  SlogP: 2.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715816  Sterimol/B1: 2.2656  Sterimol/B2: 3.61533  Sterimol/B3: 3.61947
  Sterimol/B4: 6.96111  Sterimol/L: 15.0283 
 
 Surface and Volume Properties
  Accessible surface: 470.658  Positive charged surface: 289.8  Negative charged surface: 180.857  Volume: 225.5
  Hydrophobic surface: 348.179  Hydrophilic surface: 122.479
 
 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.