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ENAMINE-ZINC02630651

 MMsINC code: MMs01261964
Type: Neutral
Formula: C16H14N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C16H14N2OS/c1-10-3-4-11(2)14(7-10)18-16(19)12-5-6-13-15(8-12)20-9-17-13/h3-9H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.367 g/mol  logS: -4.67437  SlogP: 4.16544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166371  Sterimol/B1: 2.05848  Sterimol/B2: 2.31381  Sterimol/B3: 3.08389
  Sterimol/B4: 7.44442  Sterimol/L: 16.2427 
 
 Surface and Volume Properties
  Accessible surface: 513.088  Positive charged surface: 287.282  Negative charged surface: 225.806  Volume: 267.625
  Hydrophobic surface: 427.413  Hydrophilic surface: 85.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.