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SIAL-ZINC04566879

 MMsINC code: MMs03923621
Type: Neutral
Formula: C17H20N4O2S2
SMILES:   S(CC(=O)N\N=C(/C)\c1ccc(OC)cc1)c1nc(SC)nc(c1)C
InChI:   InChI=1/C17H20N4O2S2/c1-11-9-16(19-17(18-11)24-4)25-10-15(22)21-20-12(2)13-5-7-14(23-3)8-6-13/h5-9H,10H2,1-4H3,(H,21,22)/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.505 g/mol  logS: -6.09318  SlogP: 3.14802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00559051  Sterimol/B1: 2.37549  Sterimol/B2: 2.51286  Sterimol/B3: 2.80403
  Sterimol/B4: 7.34823  Sterimol/L: 22.149 
 
 Surface and Volume Properties
  Accessible surface: 666.554  Positive charged surface: 393.025  Negative charged surface: 273.529  Volume: 350.875
  Hydrophobic surface: 483.009  Hydrophilic surface: 183.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.