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IBS-ZINC05155972

 MMsINC code: MMs01925006
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1c2c(c3c1nc(SCc1ccc(OC)cc1)nc3N)CCN(C2)C
InChI:   InChI=1/C18H20N4OS2/c1-22-8-7-13-14(9-22)25-17-15(13)16(19)20-18(21-17)24-10-11-3-5-12(23-2)6-4-11/h3-6H,7-10H2,1-2H3,(H2,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -6.23447  SlogP: 4.09507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027868  Sterimol/B1: 2.84314  Sterimol/B2: 4.2456  Sterimol/B3: 4.48315
  Sterimol/B4: 4.64851  Sterimol/L: 21.4855 
 
 Surface and Volume Properties
  Accessible surface: 623.623  Positive charged surface: 432.364  Negative charged surface: 186.074  Volume: 342.375
  Hydrophobic surface: 475.381  Hydrophilic surface: 148.242
 
 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


MMs01925007
IBS-ZINC05155972