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BACHEM-ZINC04658153

 MMsINC code: MMs00484791
Type: Neutral
Formula: C12H16N3O2S+
SMILES:   s1c[n+](CC2=CN=C(NC2=O)C)c(C)c1CCO
InChI:   InChI=1/C12H15N3O2S/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17/h5,7,16H,3-4,6H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.345 g/mol  logS: -1.51594  SlogP: 0.57729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684861  Sterimol/B1: 2.12377  Sterimol/B2: 3.70111  Sterimol/B3: 3.72662
  Sterimol/B4: 5.93782  Sterimol/L: 15.9228 
 
 Surface and Volume Properties
  Accessible surface: 482.879  Positive charged surface: 327.833  Negative charged surface: 155.045  Volume: 246.75
  Hydrophobic surface: 330.069  Hydrophilic surface: 152.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.