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CHEMDIV-ZINC00531169

 MMsINC code: MMs00854780
Type: Neutral
Formula: C17H16N4OS
SMILES:   S1c2n(N=C1c1occc1)c(nn2)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H16N4OS/c1-17(2,3)12-8-6-11(7-9-12)14-18-19-16-21(14)20-15(23-16)13-5-4-10-22-13/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -7.87237  SlogP: 4.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314465  Sterimol/B1: 2.23531  Sterimol/B2: 4.55139  Sterimol/B3: 4.91115
  Sterimol/B4: 6.45449  Sterimol/L: 16.6905 
 
 Surface and Volume Properties
  Accessible surface: 564.127  Positive charged surface: 282.578  Negative charged surface: 281.549  Volume: 301
  Hydrophobic surface: 422.141  Hydrophilic surface: 141.986
 
 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.