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CHEMDIV-ZINC00215963

 MMsINC code: MMs00841839
Type: Neutral
Formula: C18H15N5OS
SMILES:   S1c2n(N(Cc3ccc(cc3)C#N)C1c1ccc(OC)cc1)cnn2
InChI:   InChI=1/C18H15N5OS/c1-24-16-8-6-15(7-9-16)17-22(23-12-20-21-18(23)25-17)11-14-4-2-13(10-19)3-5-14/h2-9,12,17H,11H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.418 g/mol  logS: -5.24008  SlogP: 3.46298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277936  Sterimol/B1: 2.78749  Sterimol/B2: 3.30108  Sterimol/B3: 5.57925
  Sterimol/B4: 9.21096  Sterimol/L: 13.4648 
 
 Surface and Volume Properties
  Accessible surface: 563.939  Positive charged surface: 325.049  Negative charged surface: 238.89  Volume: 321.125
  Hydrophobic surface: 361.652  Hydrophilic surface: 202.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.