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PUBCHEM-ZINC01356339

 MMsINC code: MMs02799015
Type: Neutral
Formula: C16H17N3OS2
SMILES:   s1c2nc(SCc3cc(OC)ccc3)nc(N)c2c(C)c1C
InChI:   InChI=1/C16H17N3OS2/c1-9-10(2)22-15-13(9)14(17)18-16(19-15)21-8-11-5-4-6-12(7-11)20-3/h4-7H,8H2,1-3H3,(H2,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.464 g/mol  logS: -6.50009  SlogP: 4.45764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447198  Sterimol/B1: 2.865  Sterimol/B2: 3.39981  Sterimol/B3: 4.69253
  Sterimol/B4: 5.94649  Sterimol/L: 18.4414 
 
 Surface and Volume Properties
  Accessible surface: 575.851  Positive charged surface: 344.774  Negative charged surface: 225.656  Volume: 304.625
  Hydrophobic surface: 435.409  Hydrophilic surface: 140.442
 
 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.