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ENAMINE-ZINC06508573

 MMsINC code: MMs01665037
Type: Neutral
Formula: C18H16N2OS
SMILES:   s1c2c(nc1-c1ccc(NC(=O)C3CCC3)cc1)cccc2
InChI:   InChI=1/C18H16N2OS/c21-17(12-4-3-5-12)19-14-10-8-13(9-11-14)18-20-15-6-1-2-7-16(15)22-18/h1-2,6-12H,3-5H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -5.78182  SlogP: 4.7019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236796  Sterimol/B1: 2.76817  Sterimol/B2: 3.16455  Sterimol/B3: 3.27023
  Sterimol/B4: 5.61441  Sterimol/L: 18.3795 
 
 Surface and Volume Properties
  Accessible surface: 561.882  Positive charged surface: 201.445  Negative charged surface: 192.592  Volume: 294.375
  Hydrophobic surface: 502.659  Hydrophilic surface: 59.223
 
 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.