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CHEMBLOCK-ZINC00080087

 MMsINC code: MMs00494591
Type: Neutral
Formula: C13H10N4O2S
SMILES:   S(Cc1cc2OCOc2cc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H10N4O2S/c1-2-9-10(19-7-18-9)3-8(1)4-20-13-11-12(15-5-14-11)16-6-17-13/h1-3,5-6H,4,7H2,(H,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.315 g/mol  logS: -4.5276  SlogP: 2.6403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623537  Sterimol/B1: 2.6551  Sterimol/B2: 4.10476  Sterimol/B3: 4.82941
  Sterimol/B4: 4.98419  Sterimol/L: 16.1609 
 
 Surface and Volume Properties
  Accessible surface: 492.643  Positive charged surface: 348.705  Negative charged surface: 143.938  Volume: 244.75
  Hydrophobic surface: 289.206  Hydrophilic surface: 203.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.