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CHEMBRIDGE-ZINC00055119

 MMsINC code: MMs00585075
Type: Neutral
Formula: C9H7N3OS
SMILES:   S=C1NC(=O)/C(/N1)=C/c1cccnc1
InChI:   InChI=1/C9H7N3OS/c13-8-7(11-9(14)12-8)4-6-2-1-3-10-5-6/h1-5H,(H2,11,12,13,14)/b7-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.241 g/mol  logS: -2.45657  SlogP: 0.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189833  Sterimol/B1: 2.16492  Sterimol/B2: 3.24608  Sterimol/B3: 3.83195
  Sterimol/B4: 5.17102  Sterimol/L: 11.8399 
 
 Surface and Volume Properties
  Accessible surface: 385.285  Positive charged surface: 208.524  Negative charged surface: 176.761  Volume: 177.125
  Hydrophobic surface: 189.364  Hydrophilic surface: 195.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.