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CHEMBRIDGE-ZINC04302741

 MMsINC code: MMs00767728
Type: Neutral
Formula: C19H18N4OS
SMILES:   S(C)c1nnc(n1\N=C\C=C\c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C19H18N4OS/c1-24-17-12-10-15(11-13-17)7-6-14-20-23-18(21-22-19(23)25-2)16-8-4-3-5-9-16/h3-14H,1-2H3/b7-6+,20-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -6.74953  SlogP: 4.2229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596025  Sterimol/B1: 2.04801  Sterimol/B2: 5.67869  Sterimol/B3: 6.69751
  Sterimol/B4: 7.32641  Sterimol/L: 17.1189 
 
 Surface and Volume Properties
  Accessible surface: 641.281  Positive charged surface: 358.653  Negative charged surface: 282.628  Volume: 339.875
  Hydrophobic surface: 539.14  Hydrophilic surface: 102.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.