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CHEMBRIDGE-ZINC04915364

 MMsINC code: MMs00811312
Type: Neutral
Formula: C16H14N4OS
SMILES:   Sc1nnc(n1\N=C\C(=C/c1occc1)\C)-c1ccccc1
InChI:   InChI=1/C16H14N4OS/c1-12(10-14-8-5-9-21-14)11-17-20-15(18-19-16(20)22)13-6-3-2-4-7-13/h2-11H,1H3,(H,19,22)/b12-10+,17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -6.46425  SlogP: 3.7642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744104  Sterimol/B1: 2.04077  Sterimol/B2: 5.4084  Sterimol/B3: 5.85946
  Sterimol/B4: 6.4892  Sterimol/L: 15.4063 
 
 Surface and Volume Properties
  Accessible surface: 551.476  Positive charged surface: 266.669  Negative charged surface: 284.807  Volume: 292
  Hydrophobic surface: 436.701  Hydrophilic surface: 114.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.