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ASINEX-ZINC02318063

 MMsINC code: MMs00268836
Type: Neutral
Formula: C15H15N3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCO)C)-c1ccccc1
InChI:   InChI=1/C15H15N3O2S/c1-10-12-9-13(14(20)16-7-8-19)21-15(12)18(17-10)11-5-3-2-4-6-11/h2-6,9,19H,7-8H2,1H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -4.21362  SlogP: 2.11752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261521  Sterimol/B1: 1.969  Sterimol/B2: 2.53168  Sterimol/B3: 3.02503
  Sterimol/B4: 9.58574  Sterimol/L: 15.6571 
 
 Surface and Volume Properties
  Accessible surface: 546.457  Positive charged surface: 314.046  Negative charged surface: 226.734  Volume: 277.75
  Hydrophobic surface: 439.237  Hydrophilic surface: 107.22
 
 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.