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IBS-ZINC00216603

 MMsINC code: MMs01732778
Type: Neutral
Formula: C9H8N2OS
SMILES:   S1C/C(/NC1=O)=N\c1ccccc1
InChI:   InChI=1/C9H8N2OS/c12-9-11-8(6-13-9)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -3.26573  SlogP: 2.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743798  Sterimol/B1: 2.88172  Sterimol/B2: 3.31883  Sterimol/B3: 3.3937
  Sterimol/B4: 4.26033  Sterimol/L: 12.574 
 
 Surface and Volume Properties
  Accessible surface: 370.849  Positive charged surface: 186.531  Negative charged surface: 184.318  Volume: 172.625
  Hydrophobic surface: 213.808  Hydrophilic surface: 157.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.