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COMGENEX-ZINC06837366

 MMsINC code: MMs01215684
Type: Neutral
Formula: C17H15N3O2S2
SMILES:   s1c(nnc1SCC(=O)c1ccc(OCc2ccccc2)cc1)N
InChI:   InChI=1/C17H15N3O2S2/c18-16-19-20-17(24-16)23-11-15(21)13-6-8-14(9-7-13)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -6.58464  SlogP: 3.9407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243846  Sterimol/B1: 3.46459  Sterimol/B2: 3.61748  Sterimol/B3: 3.61779
  Sterimol/B4: 6.28944  Sterimol/L: 21.4872 
 
 Surface and Volume Properties
  Accessible surface: 629.083  Positive charged surface: 314.758  Negative charged surface: 314.325  Volume: 321
  Hydrophobic surface: 418.941  Hydrophilic surface: 210.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.