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NCID-ZINC05639465

 MMsINC code: MMs02481287
Type: Neutral
Formula: C16H15NS
SMILES:   S(\C(=N\c1ccccc1)\C=C/c1ccccc1)C
InChI:   InChI=1/C16H15NS/c1-18-16(17-15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2-13H,1H3/b13-12-,17-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.369 g/mol  logS: -5.16208  SlogP: 4.793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20888  Sterimol/B1: 2.5885  Sterimol/B2: 2.84423  Sterimol/B3: 4.24991
  Sterimol/B4: 7.23839  Sterimol/L: 11.2178 
 
 Surface and Volume Properties
  Accessible surface: 468.987  Positive charged surface: 268.296  Negative charged surface: 200.691  Volume: 262
  Hydrophobic surface: 437.549  Hydrophilic surface: 31.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.