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ENAMINE-ZINC02665076

 MMsINC code: MMs01284729
Type: Neutral
Formula: C20H18N4O2S2
SMILES:   s1c2cc(NC(=O)C3=NN(C(C)C)C(=O)c4c3cccc4)ccc2nc1SC
InChI:   InChI=1/C20H18N4O2S2/c1-11(2)24-19(26)14-7-5-4-6-13(14)17(23-24)18(25)21-12-8-9-15-16(10-12)28-20(22-15)27-3/h4-11H,1-3H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -7.04456  SlogP: 4.2252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313383  Sterimol/B1: 2.35648  Sterimol/B2: 2.66672  Sterimol/B3: 4.87412
  Sterimol/B4: 9.39658  Sterimol/L: 18.8662 
 
 Surface and Volume Properties
  Accessible surface: 663.778  Positive charged surface: 355.835  Negative charged surface: 307.943  Volume: 367
  Hydrophobic surface: 490.477  Hydrophilic surface: 173.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.