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ENAMINE-ZINC05017298

 MMsINC code: MMs01575130
Type: Neutral
Formula: C11H14N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(C)C)[nH]n1
InChI:   InChI=1/C11H14N4OS2/c1-7(2)12-9(16)6-18-11-13-10(14-15-11)8-4-3-5-17-8/h3-5,7H,6H2,1-2H3,(H,12,16)(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.392 g/mol  logS: -4.74172  SlogP: 2.1499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264479  Sterimol/B1: 2.49104  Sterimol/B2: 3.50899  Sterimol/B3: 4.09799
  Sterimol/B4: 6.64749  Sterimol/L: 16.6184 
 
 Surface and Volume Properties
  Accessible surface: 525.55  Positive charged surface: 300.895  Negative charged surface: 224.655  Volume: 253.75
  Hydrophobic surface: 322.478  Hydrophilic surface: 203.072
 
 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.