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ENAMINE-ZINC05017328

 MMsINC code: MMs01575147
Type: Neutral
Formula: C12H16N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NCC(C)C)[nH]n1
InChI:   InChI=1/C12H16N4OS2/c1-8(2)6-13-10(17)7-19-12-14-11(15-16-12)9-4-3-5-18-9/h3-5,8H,6-7H2,1-2H3,(H,13,17)(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.419 g/mol  logS: -4.81805  SlogP: 2.3975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184742  Sterimol/B1: 2.37133  Sterimol/B2: 3.75467  Sterimol/B3: 4.79814
  Sterimol/B4: 5.64688  Sterimol/L: 17.53 
 
 Surface and Volume Properties
  Accessible surface: 549.775  Positive charged surface: 322.435  Negative charged surface: 227.341  Volume: 271.375
  Hydrophobic surface: 349.698  Hydrophilic surface: 200.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.