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ASINEX-ZINC03248758

 MMsINC code: MMs00288400
Type: Neutral
Formula: C13H14N4O2S2
SMILES:   s1ccnc1NC(=O)CSc1nc(cc(C)c1C(=O)N)C
InChI:   InChI=1/C13H14N4O2S2/c1-7-5-8(2)16-12(10(7)11(14)19)21-6-9(18)17-13-15-3-4-20-13/h3-5H,6H2,1-2H3,(H2,14,19)(H,15,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.413 g/mol  logS: -3.96663  SlogP: 1.98464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183264  Sterimol/B1: 2.92663  Sterimol/B2: 3.20988  Sterimol/B3: 4.52558
  Sterimol/B4: 6.17266  Sterimol/L: 17.0768 
 
 Surface and Volume Properties
  Accessible surface: 561.242  Positive charged surface: 339.491  Negative charged surface: 221.75  Volume: 280.75
  Hydrophobic surface: 358.41  Hydrophilic surface: 202.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.