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ASINEX-ZINC04967895

 MMsINC code: MMs00416771
Type: Neutral
Formula: C17H16N4O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nc(ccn1)-c1ccc(OC)cc1)C
InChI:   InChI=1/C17H16N4O2S2/c1-11-9-24-17(19-11)21-15(22)10-25-16-18-8-7-14(20-16)12-3-5-13(23-2)6-4-12/h3-9H,10H2,1-2H3,(H,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.473 g/mol  logS: -6.13763  SlogP: 3.64792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00308127  Sterimol/B1: 2.37649  Sterimol/B2: 2.51219  Sterimol/B3: 4.58797
  Sterimol/B4: 4.90574  Sterimol/L: 23.1703 
 
 Surface and Volume Properties
  Accessible surface: 648.194  Positive charged surface: 394.145  Negative charged surface: 248.739  Volume: 332.375
  Hydrophobic surface: 498.099  Hydrophilic surface: 150.095
 
 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.