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ENAMINE-ZINC05866200

 MMsINC code: MMs01643673
Type: Neutral
Formula: C12H15N3S
SMILES:   S1CC(=NN=C1NCC)c1ccc(cc1)C
InChI:   InChI=1/C12H15N3S/c1-3-13-12-15-14-11(8-16-12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.339 g/mol  logS: -4.16163  SlogP: 2.41142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144401  Sterimol/B1: 2.57344  Sterimol/B2: 3.14614  Sterimol/B3: 3.35135
  Sterimol/B4: 4.72849  Sterimol/L: 16.0074 
 
 Surface and Volume Properties
  Accessible surface: 470.826  Positive charged surface: 290.28  Negative charged surface: 180.545  Volume: 232
  Hydrophobic surface: 343.507  Hydrophilic surface: 127.319
 
 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.