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ENAMINE-ZINC02630790

 MMsINC code: MMs01262061
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1c(cccc1C)CC
InChI:   InChI=1/C17H16N2OS/c1-3-12-6-4-5-11(2)16(12)19-17(20)13-7-8-14-15(9-13)21-10-18-14/h4-10H,3H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -4.87614  SlogP: 4.41939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930192  Sterimol/B1: 2.48524  Sterimol/B2: 3.31373  Sterimol/B3: 4.75767
  Sterimol/B4: 7.87287  Sterimol/L: 16.2295 
 
 Surface and Volume Properties
  Accessible surface: 521.54  Positive charged surface: 292.847  Negative charged surface: 228.693  Volume: 284.625
  Hydrophobic surface: 423.236  Hydrophilic surface: 98.304
 
 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.