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ENAMINE-ZINC03334344

 MMsINC code: MMs01378785
Type: Neutral
Formula: C13H18N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(C)C)n1CC
InChI:   InChI=1/C13H18N4OS2/c1-4-17-12(10-6-5-7-19-10)15-16-13(17)20-8-11(18)14-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.446 g/mol  logS: -4.96294  SlogP: 2.9096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030888  Sterimol/B1: 2.4943  Sterimol/B2: 2.76336  Sterimol/B3: 4.15915
  Sterimol/B4: 6.90081  Sterimol/L: 18.5135 
 
 Surface and Volume Properties
  Accessible surface: 558.401  Positive charged surface: 334.95  Negative charged surface: 223.451  Volume: 289
  Hydrophobic surface: 389.58  Hydrophilic surface: 168.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.