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ENAMINE-ZINC06553163

 MMsINC code: MMs01672944
Type: Neutral
Formula: C18H14N2OS
SMILES:   s1c2c(nc1\C=C\C(=O)N1CCc3c1cccc3)cccc2
InChI:   InChI=1/C18H14N2OS/c21-18(20-12-11-13-5-1-3-7-15(13)20)10-9-17-19-14-6-2-4-8-16(14)22-17/h1-10H,11-12H2/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.389 g/mol  logS: -4.4555  SlogP: 3.89877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00435189  Sterimol/B1: 2.25519  Sterimol/B2: 2.63226  Sterimol/B3: 3.58494
  Sterimol/B4: 4.76395  Sterimol/L: 18.5926 
 
 Surface and Volume Properties
  Accessible surface: 544.276  Positive charged surface: 297.778  Negative charged surface: 246.498  Volume: 290.25
  Hydrophobic surface: 484.282  Hydrophilic surface: 59.994
 
 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.