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ENAMINE-ZINC04088443

 MMsINC code: MMs01531215
Type: Neutral
Formula: C14H14N2OS
SMILES:   s1ccnc1NC(=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C14H14N2OS/c17-13(16-14-15-7-8-18-14)12-6-5-10-3-1-2-4-11(10)9-12/h5-9H,1-4H2,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.345 g/mol  logS: -4.70248  SlogP: 3.27414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157574  Sterimol/B1: 2.90639  Sterimol/B2: 2.91001  Sterimol/B3: 2.98934
  Sterimol/B4: 5.30056  Sterimol/L: 15.8971 
 
 Surface and Volume Properties
  Accessible surface: 470.219  Positive charged surface: 294.987  Negative charged surface: 175.231  Volume: 243.625
  Hydrophobic surface: 402.295  Hydrophilic surface: 67.924
 
 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.