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CHEMBLOCK-ZINC00053588

 MMsINC code: MMs00490356
Type: Tautomer
Formula: C13H12N4S
SMILES:   S(CCc1ccccc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H12N4S/c1-2-4-10(5-3-1)6-7-18-13-11-12(15-8-14-11)16-9-17-13/h1-5,8-9H,6-7H2,(H,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.333 g/mol  logS: -4.63397  SlogP: 2.68767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580023  Sterimol/B1: 3.61716  Sterimol/B2: 3.61857  Sterimol/B3: 3.92828
  Sterimol/B4: 4.34656  Sterimol/L: 15.6765 
 
 Surface and Volume Properties
  Accessible surface: 486.555  Positive charged surface: 324.751  Negative charged surface: 161.804  Volume: 242.75
  Hydrophobic surface: 340.884  Hydrophilic surface: 145.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00490355
CHEMBLOCK-ZINC00053588