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COMGENEX-ZINC06736122

 MMsINC code: MMs01198120
Type: Neutral
Formula: C20H19N3O3S2
SMILES:   s1c(nnc1SCC(=O)c1cc(OC)ccc1)NC(=O)CCc1ccccc1
InChI:   InChI=1/C20H19N3O3S2/c1-26-16-9-5-8-15(12-16)17(24)13-27-20-23-22-19(28-20)21-18(25)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -7.00924  SlogP: 4.09297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138943  Sterimol/B1: 3.24101  Sterimol/B2: 3.61572  Sterimol/B3: 3.62009
  Sterimol/B4: 6.65424  Sterimol/L: 25.372 
 
 Surface and Volume Properties
  Accessible surface: 709.503  Positive charged surface: 392.994  Negative charged surface: 316.508  Volume: 375
  Hydrophobic surface: 533.775  Hydrophilic surface: 175.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.