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MAYBRIDGE-ZINC00174377

 MMsINC code: MMs02147407
Type: Neutral
Formula: C9H8N2S2
SMILES:   S1CC(=NNC1=S)c1ccccc1
InChI:   InChI=1/C9H8N2S2/c12-9-11-10-8(6-13-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.309 g/mol  logS: -4.31912  SlogP: 2.012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167032  Sterimol/B1: 2.70174  Sterimol/B2: 2.99815  Sterimol/B3: 3.60714
  Sterimol/B4: 3.81805  Sterimol/L: 13.6964 
 
 Surface and Volume Properties
  Accessible surface: 388.425  Positive charged surface: 166.766  Negative charged surface: 221.659  Volume: 184.5
  Hydrophobic surface: 218.326  Hydrophilic surface: 170.099
 
 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.