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NCID-ZINC01564759

 MMsINC code: MMs02226390
Type: Neutral
Formula: C11H11N3OS2
SMILES:   s1ccnc1NC(=O)Nc1ccc(SC)cc1
InChI:   InChI=1/C11H11N3OS2/c1-16-9-4-2-8(3-5-9)13-10(15)14-11-12-6-7-17-11/h2-7H,1H3,(H2,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.361 g/mol  logS: -3.74482  SlogP: 3.509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156591  Sterimol/B1: 2.31572  Sterimol/B2: 2.51855  Sterimol/B3: 2.79495
  Sterimol/B4: 6.42274  Sterimol/L: 16.0693 
 
 Surface and Volume Properties
  Accessible surface: 476.01  Positive charged surface: 258.307  Negative charged surface: 217.703  Volume: 232.25
  Hydrophobic surface: 338.038  Hydrophilic surface: 137.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.