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ASINEX-ZINC02066564

 MMsINC code: MMs00262730
Type: Neutral
Formula: C15H15N3O2S
SMILES:   s1cccc1C(=O)Cn1c2c(nc1NCCO)cccc2
InChI:   InChI=1/C15H15N3O2S/c19-8-7-16-15-17-11-4-1-2-5-12(11)18(15)10-13(20)14-6-3-9-21-14/h1-6,9,19H,7-8,10H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -3.80017  SlogP: 2.6513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833398  Sterimol/B1: 3.20212  Sterimol/B2: 3.32677  Sterimol/B3: 3.94596
  Sterimol/B4: 9.72186  Sterimol/L: 14.0698 
 
 Surface and Volume Properties
  Accessible surface: 545.745  Positive charged surface: 313.638  Negative charged surface: 232.107  Volume: 277.5
  Hydrophobic surface: 431.527  Hydrophilic surface: 114.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.