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IFLAB-ZINC04392020

 MMsINC code: MMs02051127
Type: Neutral
Formula: C14H11N5OS2
SMILES:   s1ccnc1NC(=O)CSc1nnc(cc1)-c1cccnc1
InChI:   InChI=1/C14H11N5OS2/c20-12(17-14-16-6-7-21-14)9-22-13-4-3-11(18-19-13)10-2-1-5-15-8-10/h1-8H,9H2,(H,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.408 g/mol  logS: -4.05706  SlogP: 2.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00180492  Sterimol/B1: 2.37464  Sterimol/B2: 2.37548  Sterimol/B3: 2.53687
  Sterimol/B4: 6.60519  Sterimol/L: 20.1213 
 
 Surface and Volume Properties
  Accessible surface: 550.087  Positive charged surface: 313.74  Negative charged surface: 230.812  Volume: 286.125
  Hydrophobic surface: 388.814  Hydrophilic surface: 161.273
 
 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.