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OTAVA-ZINC05548946

 MMsINC code: MMs02599678
Type: Neutral
Formula: C6H7N3S2
SMILES:   s1cccc1\C=N/N=C(\S)/N
InChI:   InChI=1/C6H7N3S2/c7-6(10)9-8-4-5-2-1-3-11-5/h1-4H,(H3,7,9,10)/b8-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.275 g/mol  logS: -2.8221  SlogP: 1.3265  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22706e-07  Sterimol/B1: 2.18469  Sterimol/B2: 2.18625  Sterimol/B3: 3.5889
  Sterimol/B4: 4.72037  Sterimol/L: 12.2546 
 
 Surface and Volume Properties
  Accessible surface: 363.903  Positive charged surface: 191.183  Negative charged surface: 172.72  Volume: 162.75
  Hydrophobic surface: 201.196  Hydrophilic surface: 162.707
 
 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.