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PUBCHEM-ZINC06711526

 MMsINC code: MMs03846380
Type: Neutral
Formula: C16H16N6OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CC)/C/1=N\c1[nH]ncn1
InChI:   InChI=1/C16H16N6OS2/c1-3-21-10-7-5-6-8-11(10)24-14(21)12-13(23)22(4-2)16(25-12)19-15-17-9-18-20-15/h5-9H,3-4H2,1-2H3,(H,17,18,20)/b14-12+,19-16-

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Potential Energy
Epot(MMFF94)=90.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.477 g/mol  logS: -5.40785  SlogP: 3.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396995  Sterimol/B1: 2.0995  Sterimol/B2: 4.00084  Sterimol/B3: 4.1194
  Sterimol/B4: 7.33607  Sterimol/L: 16.2293 
 
 Surface and Volume Properties
  Accessible surface: 582.409  Positive charged surface: 379.798  Negative charged surface: 202.612  Volume: 326.625
  Hydrophobic surface: 329.163  Hydrophilic surface: 253.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.