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CHEMDIV-ZINC05032089

 MMsINC code: MMs00980785
Type: Neutral
Formula: C17H14N4OS
SMILES:   S1c2n(N=C1\C=C\c1cc(ccc1)C)c(nn2)-c1ccoc1C
InChI:   InChI=1/C17H14N4OS/c1-11-4-3-5-13(10-11)6-7-15-20-21-16(18-19-17(21)23-15)14-8-9-22-12(14)2/h3-10H,1-2H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.392 g/mol  logS: -6.993  SlogP: 4.13564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00342194  Sterimol/B1: 2.19152  Sterimol/B2: 2.51239  Sterimol/B3: 3.83352
  Sterimol/B4: 6.02683  Sterimol/L: 18.8936 
 
 Surface and Volume Properties
  Accessible surface: 571.976  Positive charged surface: 264.309  Negative charged surface: 307.667  Volume: 300.25
  Hydrophobic surface: 488.762  Hydrophilic surface: 83.214
 
 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.