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NCID-ZINC01747617

 MMsINC code: MMs02361242
Type: Neutral
Formula: C7H8N2S2
SMILES:   SC(=S)NNc1ccccc1
InChI:   InChI=1/C7H8N2S2/c10-7(11)9-8-6-4-2-1-3-5-6/h1-5,8H,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.287 g/mol  logS: -3.38207  SlogP: 1.8178  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.40306e-08  Sterimol/B1: 2.33124  Sterimol/B2: 2.33476  Sterimol/B3: 3.80911
  Sterimol/B4: 4.03019  Sterimol/L: 12.3022 
 
 Surface and Volume Properties
  Accessible surface: 367.652  Positive charged surface: 147.969  Negative charged surface: 219.683  Volume: 167.5
  Hydrophobic surface: 218.037  Hydrophilic surface: 149.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.