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IFLAB-ZINC05257260

 MMsINC code: MMs02086623
Type: Neutral
Formula: C14H14N6O2S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1N)-c1ccc(OC)cc1
InChI:   InChI=1/C14H14N6O2S2/c1-22-10-4-2-9(3-5-10)12-18-19-14(20(12)15)24-8-11(21)17-13-16-6-7-23-13/h2-7H,8,15H2,1H3,(H,16,17,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.438 g/mol  logS: -5.79029  SlogP: 1.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00468199  Sterimol/B1: 2.45215  Sterimol/B2: 2.64563  Sterimol/B3: 3.02512
  Sterimol/B4: 4.95516  Sterimol/L: 22.0327 
 
 Surface and Volume Properties
  Accessible surface: 614.745  Positive charged surface: 378.658  Negative charged surface: 236.087  Volume: 308.375
  Hydrophobic surface: 398.013  Hydrophilic surface: 216.732
 
 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.