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ASINEX-ZINC00345172

 MMsINC code: MMs00121709
Type: Neutral
Formula: C16H14N4OS
SMILES:   Sc1nnc(n1\N=C\c1cccc(C)c1O)-c1ccccc1
InChI:   InChI=1/C16H14N4OS/c1-11-6-5-9-13(14(11)21)10-17-20-15(18-19-16(20)22)12-7-3-2-4-8-12/h2-10,21H,1H3,(H,19,22)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -5.98843  SlogP: 3.13002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154511  Sterimol/B1: 2.18317  Sterimol/B2: 4.4676  Sterimol/B3: 6.13526
  Sterimol/B4: 7.69763  Sterimol/L: 13.6174 
 
 Surface and Volume Properties
  Accessible surface: 542.359  Positive charged surface: 280.351  Negative charged surface: 262.009  Volume: 289.125
  Hydrophobic surface: 406.758  Hydrophilic surface: 135.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.