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IBS-ZINC06663557

 MMsINC code: MMs01963370
Type: Neutral
Formula: C15H16N2OS
SMILES:   s1c2c(nc1-c1ccccc1)CCN(C2)C(=O)CC
InChI:   InChI=1/C15H16N2OS/c1-2-14(18)17-9-8-12-13(10-17)19-15(16-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -3.67915  SlogP: 3.37117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421894  Sterimol/B1: 2.45271  Sterimol/B2: 2.821  Sterimol/B3: 4.60319
  Sterimol/B4: 5.64108  Sterimol/L: 16.6466 
 
 Surface and Volume Properties
  Accessible surface: 505.994  Positive charged surface: 326.423  Negative charged surface: 179.571  Volume: 262.625
  Hydrophobic surface: 436.447  Hydrophilic surface: 69.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.