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PUBCHEM-ZINC00532913

 MMsINC code: MMs02700292
Type: Neutral
Formula: C16H15N3OS
SMILES:   s1nc2c(n1)ccc(C)c2\N=C\c1ccc(OCC)cc1
InChI:   InChI=1/C16H15N3OS/c1-3-20-13-7-5-12(6-8-13)10-17-15-11(2)4-9-14-16(15)19-21-18-14/h4-10H,3H2,1-2H3/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -4.35743  SlogP: 4.14902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638389  Sterimol/B1: 2.46837  Sterimol/B2: 4.58156  Sterimol/B3: 4.87024
  Sterimol/B4: 5.7805  Sterimol/L: 17.1414 
 
 Surface and Volume Properties
  Accessible surface: 547.993  Positive charged surface: 356.221  Negative charged surface: 191.772  Volume: 280.875
  Hydrophobic surface: 397.093  Hydrophilic surface: 150.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.