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ENAMINE-ZINC02634672

 MMsINC code: MMs01264704
Type: Neutral
Formula: C20H18N4O2S
SMILES:   s1c2cc(NC(=O)C3=NN(CCC)C(=O)c4c3cccc4)ccc2nc1C
InChI:   InChI=1/C20H18N4O2S/c1-3-10-24-20(26)15-7-5-4-6-14(15)18(23-24)19(25)22-13-8-9-16-17(11-13)27-12(2)21-16/h4-9,11H,3,10H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -5.28827  SlogP: 3.81332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365083  Sterimol/B1: 2.17662  Sterimol/B2: 2.55038  Sterimol/B3: 4.24672
  Sterimol/B4: 10.4277  Sterimol/L: 17.5751 
 
 Surface and Volume Properties
  Accessible surface: 641.759  Positive charged surface: 385.418  Negative charged surface: 256.341  Volume: 345.375
  Hydrophobic surface: 522.606  Hydrophilic surface: 119.153
 
 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.