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COMGENEX-ZINC04574181

 MMsINC code: MMs01148680
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2n(C(C)C)c(cc2cc1)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C19H20N2OS/c1-13(2)21-17(11-15-8-10-23-19(15)21)18(22)20-9-7-14-5-3-4-6-16(14)12-20/h3-6,8,10-11,13H,7,9,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -4.78629  SlogP: 4.84407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112244  Sterimol/B1: 2.41847  Sterimol/B2: 3.50073  Sterimol/B3: 4.35835
  Sterimol/B4: 7.61337  Sterimol/L: 14.4074 
 
 Surface and Volume Properties
  Accessible surface: 556.618  Positive charged surface: 320.468  Negative charged surface: 230.442  Volume: 316.25
  Hydrophobic surface: 489.356  Hydrophilic surface: 67.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.