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KEYORGANICS-ZINC01398463

 MMsINC code: MMs02104863
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1c2c(nc(SCc3ccccc3)nc2N2CCOCC2)cc1
InChI:   InChI=1/C17H17N3OS2/c1-2-4-13(5-3-1)12-23-17-18-14-6-11-22-15(14)16(19-17)20-7-9-21-10-8-20/h1-6,11H,7-10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -5.67816  SlogP: 4.0866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521512  Sterimol/B1: 3.60779  Sterimol/B2: 3.72497  Sterimol/B3: 4.13554
  Sterimol/B4: 7.71437  Sterimol/L: 16.9874 
 
 Surface and Volume Properties
  Accessible surface: 582.018  Positive charged surface: 363.896  Negative charged surface: 218.121  Volume: 314.125
  Hydrophobic surface: 490.49  Hydrophilic surface: 91.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.