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COMGENEX-ZINC06833884

 MMsINC code: MMs01213138
Type: Neutral
Formula: C18H17N3OS2
SMILES:   s1c(nnc1SCCc1ccccc1)NC(=O)Cc1ccccc1
InChI:   InChI=1/C18H17N3OS2/c22-16(13-15-9-5-2-6-10-15)19-17-20-21-18(24-17)23-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.486 g/mol  logS: -6.80706  SlogP: 4.05404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457335  Sterimol/B1: 2.62886  Sterimol/B2: 3.61797  Sterimol/B3: 3.61872
  Sterimol/B4: 8.24527  Sterimol/L: 17.887 
 
 Surface and Volume Properties
  Accessible surface: 643.883  Positive charged surface: 340.525  Negative charged surface: 303.357  Volume: 332.5
  Hydrophobic surface: 510.548  Hydrophilic surface: 133.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.