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ENAMINE-ZINC06585026

 MMsINC code: MMs01677876
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(C=1C(=O)NC(=O)N(C)C=1N)c1ccc(cc1)C
InChI:   InChI=1/C12H13N3O2S/c1-7-3-5-8(6-4-7)18-9-10(13)15(2)12(17)14-11(9)16/h3-6H,13H2,1-2H3,(H,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -3.70839  SlogP: 1.39652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107808  Sterimol/B1: 2.46856  Sterimol/B2: 3.16108  Sterimol/B3: 4.80169
  Sterimol/B4: 5.08199  Sterimol/L: 13.9416 
 
 Surface and Volume Properties
  Accessible surface: 458.201  Positive charged surface: 280.685  Negative charged surface: 177.515  Volume: 234.875
  Hydrophobic surface: 274.257  Hydrophilic surface: 183.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.