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CHEMBRIDGE-ZINC00472971

 MMsINC code: MMs00627789
Type: Neutral
Formula: C16H14N4O2S
SMILES:   Sc1nnc(n1\N=C\c1cccc(CC=C)c1O)-c1occc1
InChI:   InChI=1/C16H14N4O2S/c1-2-5-11-6-3-7-12(14(11)21)10-17-20-15(18-19-16(20)23)13-8-4-9-22-13/h2-4,6-10,21H,1,5H2,(H,19,23)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -6.55357  SlogP: 3.14307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155688  Sterimol/B1: 2.92242  Sterimol/B2: 3.52308  Sterimol/B3: 5.64977
  Sterimol/B4: 8.14201  Sterimol/L: 14.1325 
 
 Surface and Volume Properties
  Accessible surface: 582.329  Positive charged surface: 300.327  Negative charged surface: 282.001  Volume: 301.5
  Hydrophobic surface: 393.469  Hydrophilic surface: 188.86
 
 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.