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ENAMINE-ZINC06657706

 MMsINC code: MMs01694880
Type: Neutral
Formula: C20H16N4O2S
SMILES:   s1c2c(nc1C1N(CCC1)C(=O)C1=NNC(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C20H16N4O2S/c25-18-13-7-2-1-6-12(13)17(22-23-18)20(26)24-11-5-9-15(24)19-21-14-8-3-4-10-16(14)27-19/h1-4,6-8,10,15H,5,9,11H2,(H,23,25)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.44 g/mol  logS: -5.09524  SlogP: 3.203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100176  Sterimol/B1: 2.39332  Sterimol/B2: 2.47021  Sterimol/B3: 5.42679
  Sterimol/B4: 9.31371  Sterimol/L: 15.4425 
 
 Surface and Volume Properties
  Accessible surface: 596.454  Positive charged surface: 345.885  Negative charged surface: 250.569  Volume: 334.625
  Hydrophobic surface: 473.738  Hydrophilic surface: 122.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.