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CHEMSTAR-ZINC04498544

 MMsINC code: MMs01112056
Type: Neutral
Formula: C16H15N3OS
SMILES:   S\1\C(=C/c2n(ccc2)-c2ccccc2)\C(=O)N(C)/C/1=N/C
InChI:   InChI=1/C16H15N3OS/c1-17-16-18(2)15(20)14(21-16)11-13-9-6-10-19(13)12-7-4-3-5-8-12/h3-11H,1-2H3/b14-11+,17-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -3.39345  SlogP: 3.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249195  Sterimol/B1: 3.68768  Sterimol/B2: 4.2006  Sterimol/B3: 5.25791
  Sterimol/B4: 6.51793  Sterimol/L: 13.9457 
 
 Surface and Volume Properties
  Accessible surface: 504.767  Positive charged surface: 334.47  Negative charged surface: 170.297  Volume: 283.25
  Hydrophobic surface: 427.817  Hydrophilic surface: 76.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.