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CHEMSTAR-ZINC01013968

 MMsINC code: MMs01077132
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)=84.399 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: 0.0432029  Sterimol/B1: 3.14235  Sterimol/B2: 3.60689  Sterimol/B3: 4.12413
  Sterimol/B4: 6.50549  Sterimol/L: 15.383 
 
 Surface and Volume Properties
  Accessible surface: 538.444  Positive charged surface: 339.308  Negative charged surface: 199.136  Volume: 283.625
  Hydrophobic surface: 447.076  Hydrophilic surface: 91.368
 
 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.