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CHEMDIV-ZINC03625402

 MMsINC code: MMs00911768
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2c(nc1SCCC(=O)NCc1ccccc1)cccc2
InChI:   InChI=1/C17H16N2OS2/c20-16(18-12-13-6-2-1-3-7-13)10-11-21-17-19-14-8-4-5-9-15(14)22-17/h1-9H,10-12H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -5.51552  SlogP: 4.3613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246089  Sterimol/B1: 3.61717  Sterimol/B2: 3.61845  Sterimol/B3: 3.69259
  Sterimol/B4: 4.44928  Sterimol/L: 20.9655 
 
 Surface and Volume Properties
  Accessible surface: 608.08  Positive charged surface: 326.51  Negative charged surface: 281.57  Volume: 306.875
  Hydrophobic surface: 481.804  Hydrophilic surface: 126.276
 
 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.